(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H16ClNO4 — CID 71614177

IUPAC(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H15NO4.ClH/c15-12(16)10-7-4-8-14(10)11(13(17)18)9-5-2-1-3-6-9;/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)(H,17,18);1H/t10-,11-;/m0./s1
InChIKeyKCJMYJXZZZGWBY-ACMTZBLWSA-N
MW285.73 g/mol
LogP1.78
Rot. Bonds4

About (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 71614177) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID71614177
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H15NO4.ClH/c15-12(16)10-7-4-8-14(10)11(13(17)18)9-5-2-1-3-6-9;/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)(H,17,18);1H/t10-,11-;/m0./s1
InChIKeyKCJMYJXZZZGWBY-ACMTZBLWSA-N
XLogP1.78
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
CID 69182607
(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
(2R)-2-[(2S)-2-(azetidine-1-carbonyl)pyrrolidin-1-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 146119399
(2R)-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylacetic acid
CID 11172721
(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 90960335
1-(dipyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 3571659
(3R)-1-[(S)-carboxy(phenyl)methyl]piperidine-3-carboxylic acid
CID 129430805
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[phenyl(quinolin-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3323580
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
2-(2,4-dimethyl-1,4-diazepan-1-yl)-2-phenylacetic acid
CID 114087291
1-[(2-chlorophenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 5160603

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 71614177) is (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)[C@H](c1ccccc1)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is KCJMYJXZZZGWBY-ACMTZBLWSA-N. The full InChI is InChI=1S/C13H15NO4.ClH/c15-12(16)10-7-4-8-14(10)11(13(17)18)9-5-2-1-3-6-9;/h1-3,5-6,10-11H,4,7-8H2,(H,15,16)(H,17,18);1H/t10-,11-;/m0./s1.
What are the key properties of (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 285.73 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 71614177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).