4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid

C14H17NO5 — CID 115971503

IUPAC4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCOC(=O)C1CC(O)CN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-20-14(19)12-6-11(16)8-15(12)7-9-2-4-10(5-3-9)13(17)18/h2-5,11-12,16H,6-8H2,1H3,(H,17,18)
InChIKeyPVUFDZZIAZQFRZ-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.49
Rot. Bonds4

About 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid

4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 115971503) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID115971503
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
SMILESCOC(=O)C1CC(O)CN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17NO5/c1-20-14(19)12-6-11(16)8-15(12)7-9-2-4-10(5-3-9)13(17)18/h2-5,11-12,16H,6-8H2,1H3,(H,17,18)
InChIKeyPVUFDZZIAZQFRZ-UHFFFAOYSA-N
XLogP0.49
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
[4-[[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 166431191
methyl 1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662426
methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 97159065
methyl (2R,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99824065
methyl 1-[(4-bromo-3-fluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 91662422
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
methyl (2S,4S)-4-acetyl-1-benzylpyrrolidine-2-carboxylate
CID 129390617
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid (CID 115971503) is 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid is COC(=O)C1CC(O)CN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is PVUFDZZIAZQFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-20-14(19)12-6-11(16)8-15(12)7-9-2-4-10(5-3-9)13(17)18/h2-5,11-12,16H,6-8H2,1H3,(H,17,18).
What are the key properties of 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid?
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 115971503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).