3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid

C14H18N2O4 — CID 107265136

IUPAC3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid
SMILESCCC1(C(=O)Nc2cc(C(=O)O)ccc2O)CCCN1
InChIInChI=1S/C14H18N2O4/c1-2-14(6-3-7-15-14)13(20)16-10-8-9(12(18)19)4-5-11(10)17/h4-5,8,15,17H,2-3,6-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyPLXNDRRWYOXRJT-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.56
Rot. Bonds4

About 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid

3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid (PubChem CID 107265136) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid
PubChem CID107265136
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid
SMILESCCC1(C(=O)Nc2cc(C(=O)O)ccc2O)CCCN1
InChIInChI=1S/C14H18N2O4/c1-2-14(6-3-7-15-14)13(20)16-10-8-9(12(18)19)4-5-11(10)17/h4-5,8,15,17H,2-3,6-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyPLXNDRRWYOXRJT-UHFFFAOYSA-N
XLogP1.56
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid (CID 107265136) is 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid is CCC1(C(=O)Nc2cc(C(=O)O)ccc2O)CCCN1.
What is the InChIKey of 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid?
The InChIKey is PLXNDRRWYOXRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-14(6-3-7-15-14)13(20)16-10-8-9(12(18)19)4-5-11(10)17/h4-5,8,15,17H,2-3,6-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid?
3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylpyrrolidine-2-carbonyl)amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107265136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).