(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C14H17NO6 — CID 10108536

IUPAC(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)[C@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c16-7-11-12(17)6-10(13(18)19)15(11)14(20)21-8-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8H2,(H,18,19)/t10-,11-,12-/m0/s1
InChIKeyXCMBCJWKEAGNHK-SRVKXCTJSA-N
MW295.29 g/mol
LogP0.20
Rot. Bonds4

About (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 10108536) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID10108536
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)[C@H](CO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c16-7-11-12(17)6-10(13(18)19)15(11)14(20)21-8-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8H2,(H,18,19)/t10-,11-,12-/m0/s1
InChIKeyXCMBCJWKEAGNHK-SRVKXCTJSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 3-(hydroxymethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937282
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
(2R,4S,6S)-4-(methoxymethoxy)-6-(methoxymethoxymethyl)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 11795088

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 10108536) is (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)[C@H](CO)N1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is XCMBCJWKEAGNHK-SRVKXCTJSA-N. The full InChI is InChI=1S/C14H17NO6/c16-7-11-12(17)6-10(13(18)19)15(11)14(20)21-8-9-4-2-1-3-5-9/h1-5,10-12,16-17H,6-8H2,(H,18,19)/t10-,11-,12-/m0/s1.
What are the key properties of (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10108536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).