614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 17 8 4 7 16 5 8 9 6 10 11 7 12 13 14 15 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 8 9 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 5.3122 4.777 2.809 3.618 3.309 2.309 2 4.5691 3.751 3.9155 3.2442 2.3738 1.7026 1.4336 1.69 2.809 5.9019 0.5282 -1.1191 -0.4197 0.1681 1.1191 1.1191 0.1681 -0.141 -0.6715 1.248 1.7357 1.7357 1.248 0.4202 -0.3689 -1.0397 0.3366 3 4 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 103 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623000000000000000000000000000000160000000000000000000000000000000001E00100800000828C18004000802C002000800009008000000000000000000818800000200120080200440000410009000009811000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-pyrrolidinecarboxylic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 proline InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ONIBWKKTOPOVIA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 115.063329 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H9NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 115.13046 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC(NC1)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC(NC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 49.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 115.063329 8 1 0 1 0 0 0 0 1 1