71721513 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 23 9 10 9 6 9 17 7 18 19 7 8 11 12 13 14 15 16 20 21 22 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 8 7 11 2 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 2.635 4.8671 4.001 3.135 0.5369 2.269 1.403 2.269 4.001 5.7331 2.8059 1.8015 1.0044 1.649 2.269 2.889 3.135 0 0.5369 5.4231 6.27 6.0431 3.635 0 4.62 3.12 4.62 4.12 4.12 4.62 3.12 4.12 4.12 3.81 5.095 5.095 3.12 2.5 3.12 5.24 4.43 3.5 3.5831 3.81 4.6569 0 5 6 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 95 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633000040000000000000000000000000000000000000000000000000000000000001E00100000000828C10006020802C004000800000018000000000000000000800800010040000000001000000016000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl N-[(1S)-2-amino-1-methyl-ethyl]carbamate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S)-1-aminopropan-2-yl]carbamic acid methyl ester;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl <I>N</I>-[(2<I>S</I>)-1-aminopropan-2-yl]carbamate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl N-[(2S)-1-aminopropan-2-yl]carbamate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl N-[(2S)-1-azanylpropan-2-yl]carbamate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(1S)-2-amino-1-methyl-ethyl]carbamic acid methyl ester;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12N2O2.ClH/c1-4(3-6)7-5(8)9-2;/h4H,3,6H2,1-2H3,(H,7,8);1H/t4-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DTVBZYSSZUCODC-WCCKRBBISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.0665554 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H13ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.62 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CN)NC(=O)OC.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CN)NC(=O)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 64.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 168.0665554 10 1 1 0 0 0 0 0 2 -1