(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C21H21NO6 — CID 101230694

IUPAC(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@H]1[C@@H](c2ccccc2)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C21H21NO6/c23-18(24)11-16-17(15-9-5-2-6-10-15)12-22(19(16)20(25)26)21(27)28-13-14-7-3-1-4-8-14/h1-10,16-17,19H,11-13H2,(H,23,24)(H,25,26)/t16-,17+,19+/m0/s1
InChIKeyNONQGYNPGPXGLW-YQVWRLOYSA-N
MW383.40 g/mol
LogP2.97
Rot. Bonds6

About (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 101230694) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID101230694
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C[C@H]1[C@@H](c2ccccc2)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C21H21NO6/c23-18(24)11-16-17(15-9-5-2-6-10-15)12-22(19(16)20(25)26)21(27)28-13-14-7-3-1-4-8-14/h1-10,16-17,19H,11-13H2,(H,23,24)(H,25,26)/t16-,17+,19+/m0/s1
InChIKeyNONQGYNPGPXGLW-YQVWRLOYSA-N
XLogP2.97
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-methylphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10740950
(2S,3S,4S)-3-(carboxymethyl)-4-[1-(4-phenoxyphenyl)ethenyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10553480
(3S,3aR,6aS)-2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 135317799
2-phenylmethoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 73243312
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
1-O-benzyl 2-O-methyl (2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)pyrrolidine-1,2-dicarboxylate;(2S,3R,4R)-4-hydroxy-3-(2-methylprop-2-enyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;methane
CID 161410467
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294444
3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 101230694) is (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)C[C@H]1[C@@H](c2ccccc2)CN(C(=O)OCc2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is NONQGYNPGPXGLW-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H21NO6/c23-18(24)11-16-17(15-9-5-2-6-10-15)12-22(19(16)20(25)26)21(27)28-13-14-7-3-1-4-8-14/h1-10,16-17,19H,11-13H2,(H,23,24)(H,25,26)/t16-,17+,19+/m0/s1.
What are the key properties of (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101230694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).