(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride

C19H20ClNO5 — CID 78320617

IUPAC(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc(OCc2ccccc2)cc([C@H]2CCN[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H19NO5.ClH/c21-18(22)14-8-13(16-6-7-20-17(16)19(23)24)9-15(10-14)25-11-12-4-2-1-3-5-12;/h1-5,8-10,16-17,20H,6-7,11H2,(H,21,22)(H,23,24);1H/t16-,17+;/m1./s1
InChIKeyRSIBICWXRCPVRJ-PPPUBMIESA-N
MW377.82 g/mol
LogP2.92
Rot. Bonds6

About (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride

(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 78320617) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID78320617
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cc(OCc2ccccc2)cc([C@H]2CCN[C@@H]2C(=O)O)c1
InChIInChI=1S/C19H19NO5.ClH/c21-18(22)14-8-13(16-6-7-20-17(16)19(23)24)9-15(10-14)25-11-12-4-2-1-3-5-12;/h1-5,8-10,16-17,20H,6-7,11H2,(H,21,22)(H,23,24);1H/t16-,17+;/m1./s1
InChIKeyRSIBICWXRCPVRJ-PPPUBMIESA-N
XLogP2.92
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-5-phenylmethoxybenzoic acid
CID 18971714
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
ethane;3-fluoro-5-phenylmethoxybenzoic acid
CID 144722944
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929
3-(3,5-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 106534590
4-phenylmethoxybenzoic acid
CID 68896574
(2R,3S)-3-(3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 97001038
benzyl 3,5-bis(phenylmethoxy)benzoate;3,5-dihydroxybenzoic acid
CID 158844750
3,5-bis(phenylmethoxy)benzoate
CID 6986896
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride (CID 78320617) is (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1cc(OCc2ccccc2)cc([C@H]2CCN[C@@H]2C(=O)O)c1.
What is the InChIKey of (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is RSIBICWXRCPVRJ-PPPUBMIESA-N. The full InChI is InChI=1S/C19H19NO5.ClH/c21-18(22)14-8-13(16-6-7-20-17(16)19(23)24)9-15(10-14)25-11-12-4-2-1-3-5-12;/h1-5,8-10,16-17,20H,6-7,11H2,(H,21,22)(H,23,24);1H/t16-,17+;/m1./s1.
What are the key properties of (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 377.82 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-carboxy-5-phenylmethoxyphenyl)pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 78320617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).