2734850 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 7 14 9 32 13 33 14 6 14 20 8 9 15 10 11 12 13 16 17 18 19 24 25 26 27 28 29 21 22 23 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 9 15 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 3.732 7.1962 8.9282 4.5981 5.4641 6.3301 2.866 7.1962 6.3301 2 2.366 3.366 8.0622 4.5981 5.7932 6.7976 7.5947 6.1181 5.7196 5.4641 3.903 3.676 2.8291 2.31 1.4631 1.69 1.8291 2.056 2.903 8.4607 7.6636 7.1962 9.4651 -1 1 -1 0.5 -1 -0.5 -0.5 -1 0.5 0 -1.366 0.366 -0.5 -0.5 -0.19 -1.475 -1.475 1.0826 0.3923 -1.62 0.056 0.903 0.676 0.5369 0.31 -0.5369 -1.056 -1.903 -1.676 -0.0251 -0.0251 1.62 -0.69 6 6 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 176 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00100800000C6CE18006020802C006000800000018000000000000000000800800010210000000000C40000616001000004000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 tert-butyl N-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]carbamate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(2S)-1,4-dihydroxybutan-2-yl]carbamic acid tert-butyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 tert-butyl N-[(2S)-1,4-dihydroxybutan-2-yl]carbamate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 tert-butyl N-[(2S)-1,4-bis(oxidanyl)butan-2-yl]carbamate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[(1S)-3-hydroxy-1-methylol-propyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10-7(6-12)4-5-11/h7,11-12H,4-6H2,1-3H3,(H,10,13)/t7-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KLRRFBSWOIUAHZ-ZETCQYMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 205.131408 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H19NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 205.25146 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)OC(=O)NC(CCO)CO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)OC(=O)N[C@@H](CCO)CO Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 78.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 205.131408 14 1 1 0 0 0 0 0 1 2