3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid

C13H16N2O4 — CID 107265105

IUPAC3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid
SMILESNC1CCCC1C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H16N2O4/c14-9-3-1-2-8(9)12(17)15-10-6-7(13(18)19)4-5-11(10)16/h4-6,8-9,16H,1-3,14H2,(H,15,17)(H,18,19)
InChIKeyXBQVMZWSTRCTCW-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.16
Rot. Bonds3

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

3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid (PubChem CID 107265105) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid
PubChem CID107265105
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid
SMILESNC1CCCC1C(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C13H16N2O4/c14-9-3-1-2-8(9)12(17)15-10-6-7(13(18)19)4-5-11(10)16/h4-6,8-9,16H,1-3,14H2,(H,15,17)(H,18,19)
InChIKeyXBQVMZWSTRCTCW-UHFFFAOYSA-N
XLogP1.16
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.16
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-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid?
The IUPAC name of 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid (CID 107265105) is 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid is NC1CCCC1C(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid?
The InChIKey is XBQVMZWSTRCTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c14-9-3-1-2-8(9)12(17)15-10-6-7(13(18)19)4-5-11(10)16/h4-6,8-9,16H,1-3,14H2,(H,15,17)(H,18,19).
What are the key properties of 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid?
3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminocyclopentanecarbonyl)amino]-4-hydroxybenzoic acid is sourced from PubChem (CID 107265105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).