(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid

C12H13NO5 — CID 683631

IUPAC(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C12H13NO5/c14-8-6-10(11(15)16)13(7-8)12(17)18-9-4-2-1-3-5-9/h1-5,8,10,14H,6-7H2,(H,15,16)/t8-,10-/m0/s1
InChIKeyHINOXWVZGLPOED-WPRPVWTQSA-N
MW251.24 g/mol
LogP0.71
Rot. Bonds2

About (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 683631) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID683631
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1
InChIInChI=1S/C12H13NO5/c14-8-6-10(11(15)16)13(7-8)12(17)18-9-4-2-1-3-5-9/h1-5,8,10,14H,6-7H2,(H,15,16)/t8-,10-/m0/s1
InChIKeyHINOXWVZGLPOED-WPRPVWTQSA-N
XLogP0.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid
CID 61143134
phenyl (2S,4R)-4-hydroxy-2-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 684625
phenyl (2S,4R)-4-hydroxy-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126189043
diphenyl (2S,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 139799318
phenyl 2-[(4-bromophenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 3112485
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
phenyl (2S,4S)-2-[(3,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1120674
phenyl (2S,4S)-4-hydroxy-2-(2-methoxyethylcarbamoyl)pyrrolidine-1-carboxylate
CID 126010367
phenyl 4-hydroxy-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 559843
phenyl (2S,4R)-4-hydroxy-2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 691779
(2S)-4-hydroxy-1-(2-phenoxybutanoyl)pyrrolidine-2-carboxylic acid
CID 61152823
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid (CID 683631) is (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is HINOXWVZGLPOED-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8-6-10(11(15)16)13(7-8)12(17)18-9-4-2-1-3-5-9/h1-5,8,10,14H,6-7H2,(H,15,16)/t8-,10-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-phenoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 683631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).