(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C19H19NO6 — CID 71294444

IUPAC(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](Oc2ccccc2)[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-15-11-20(19(24)25-12-13-7-3-1-4-8-13)16(18(22)23)17(15)26-14-9-5-2-6-10-14/h1-10,15-17,21H,11-12H2,(H,22,23)/t15-,16-,17+/m0/s1
InChIKeyWKVGEHIIURMWGU-YESZJQIVSA-N
MW357.36 g/mol
LogP1.90
Rot. Bonds5

About (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 71294444) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID71294444
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](Oc2ccccc2)[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H19NO6/c21-15-11-20(19(24)25-12-13-7-3-1-4-8-13)16(18(22)23)17(15)26-14-9-5-2-6-10-14/h1-10,15-17,21H,11-12H2,(H,22,23)/t15-,16-,17+/m0/s1
InChIKeyWKVGEHIIURMWGU-YESZJQIVSA-N
XLogP1.90
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4R)-4-hydroxy-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 71294713
(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
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
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
(2R,3S,4S)-3-(carboxymethyl)-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 101230694
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 71294444) is (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1[C@H](Oc2ccccc2)[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is WKVGEHIIURMWGU-YESZJQIVSA-N. The full InChI is InChI=1S/C19H19NO6/c21-15-11-20(19(24)25-12-13-7-3-1-4-8-13)16(18(22)23)17(15)26-14-9-5-2-6-10-14/h1-10,15-17,21H,11-12H2,(H,22,23)/t15-,16-,17+/m0/s1.
What are the key properties of (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-hydroxy-3-phenoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71294444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).