2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid

C14H18N2O5 — CID 115965839

IUPAC2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)N2CCC(CO)C2)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-21-10-2-3-12(11(6-10)13(18)19)15-14(20)16-5-4-9(7-16)8-17/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyJQUSZONPTXQVBM-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.24
Rot. Bonds4

About 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid

2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid (PubChem CID 115965839) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid
PubChem CID115965839
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)N2CCC(CO)C2)c(C(=O)O)c1
InChIInChI=1S/C14H18N2O5/c1-21-10-2-3-12(11(6-10)13(18)19)15-14(20)16-5-4-9(7-16)8-17/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,15,20)(H,18,19)
InChIKeyJQUSZONPTXQVBM-UHFFFAOYSA-N
XLogP1.24
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-5-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443203
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
CID 115412224
5-fluoro-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64599438
2-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-5-methylbenzoic acid
CID 114799067
5-hydroxy-2-[(4-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 61405887
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597013
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443595
3-(hydroxymethyl)-N-(4-methyl-2-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 111443143

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid (CID 115965839) is 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid is COc1ccc(NC(=O)N2CCC(CO)C2)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid?
The InChIKey is JQUSZONPTXQVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-10-2-3-12(11(6-10)13(18)19)15-14(20)16-5-4-9(7-16)8-17/h2-3,6,9,17H,4-5,7-8H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid?
2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 115965839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).