3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C14H17NO5 — CID 155894007

IUPAC3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC1CC(O)C(C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO5/c1-9-7-11(16)12(13(17)18)15(9)14(19)20-8-10-5-3-2-4-6-10/h2-6,9,11-12,16H,7-8H2,1H3,(H,17,18)
InChIKeyZMLMIWYBNYJTLU-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.23
Rot. Bonds3

About 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 155894007) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID155894007
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC1CC(O)C(C(=O)O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO5/c1-9-7-11(16)12(13(17)18)15(9)14(19)20-8-10-5-3-2-4-6-10/h2-6,9,11-12,16H,7-8H2,1H3,(H,17,18)
InChIKeyZMLMIWYBNYJTLU-UHFFFAOYSA-N
XLogP1.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl (5R)-2-formyl-5-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 154622429
(2S)-5-(iodomethyl)-2-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89001136
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10108536
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl 2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 54133253
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 155894007) is 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC1CC(O)C(C(=O)O)N1C(=O)OCc1ccccc1.
What is the InChIKey of 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZMLMIWYBNYJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-7-11(16)12(13(17)18)15(9)14(19)20-8-10-5-3-2-4-6-10/h2-6,9,11-12,16H,7-8H2,1H3,(H,17,18).
What are the key properties of 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155894007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).