(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C14H17NO6 — CID 57116212

IUPAC(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(OCc1ccccc1)N1C[C@H](O)C[C@]1(CO)C(=O)O
InChIInChI=1S/C14H17NO6/c16-9-14(12(18)19)6-11(17)7-15(14)13(20)21-8-10-4-2-1-3-5-10/h1-5,11,16-17H,6-9H2,(H,18,19)/t11-,14+/m1/s1
InChIKeyUBUQYNVUAFRSBZ-RISCZKNCSA-N
MW295.29 g/mol
LogP0.21
Rot. Bonds4

About (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 57116212) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID57116212
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(OCc1ccccc1)N1C[C@H](O)C[C@]1(CO)C(=O)O
InChIInChI=1S/C14H17NO6/c16-9-14(12(18)19)6-11(17)7-15(14)13(20)21-8-10-4-2-1-3-5-10/h1-5,11,16-17H,6-9H2,(H,18,19)/t11-,14+/m1/s1
InChIKeyUBUQYNVUAFRSBZ-RISCZKNCSA-N
XLogP0.21
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(hydroxymethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 11345626
(4R)-2-but-2-enyl-4-(methylamino)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 175055735
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
4-hydroxy-2-phenylmethoxycarbonylpyrazolidine-1-carboxylic acid
CID 142684501
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
dibenzyl 2-methoxy-4-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150335981
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
(2S,3R)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid;(2R,3S)-2-(carboxymethyl)-3-methyl-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 134691754
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 67034148

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 57116212) is (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(OCc1ccccc1)N1C[C@H](O)C[C@]1(CO)C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is UBUQYNVUAFRSBZ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO6/c16-9-14(12(18)19)6-11(17)7-15(14)13(20)21-8-10-4-2-1-3-5-10/h1-5,11,16-17H,6-9H2,(H,18,19)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57116212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).