3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid

C13H15NO4 — CID 96706561

IUPAC3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
SMILESCOC(=O)[C@@H]1CCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-18-13(17)11-6-3-7-14(11)10-5-2-4-9(8-10)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUVYGYTWVMVHXSE-NSHDSACASA-N
MW249.27 g/mol
LogP1.53
Rot. Bonds3

About 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid

3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid (PubChem CID 96706561) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
PubChem CID96706561
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
SMILESCOC(=O)[C@@H]1CCCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C13H15NO4/c1-18-13(17)11-6-3-7-14(11)10-5-2-4-9(8-10)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUVYGYTWVMVHXSE-NSHDSACASA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-(3-acetamidophenyl)azetidine-2-carboxylate
CID 112581140
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
methyl 1-(2-amino-4-pyridinyl)piperidine-2-carboxylate
CID 113368331
2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid
CID 82537738
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
methyl 1-(3-butan-2-yloxyphenyl)azetidine-2-carboxylate
CID 112581386
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid (CID 96706561) is 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid is COC(=O)[C@@H]1CCCN1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid?
The InChIKey is UVYGYTWVMVHXSE-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)11-6-3-7-14(11)10-5-2-4-9(8-10)12(15)16/h2,4-5,8,11H,3,6-7H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid?
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 96706561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).