2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid

C13H17FN2O3 — CID 62089002

IUPAC2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid
SMILESCOC1CCCC1Nc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H17FN2O3/c1-19-12-4-2-3-10(12)16-11-5-7(13(17)18)9(15)6-8(11)14/h5-6,10,12,16H,2-4,15H2,1H3,(H,17,18)
InChIKeyOHCBRXKORGIAKS-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.09
Rot. Bonds4

About 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid

2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid (PubChem CID 62089002) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid
PubChem CID62089002
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid
SMILESCOC1CCCC1Nc1cc(C(=O)O)c(N)cc1F
InChIInChI=1S/C13H17FN2O3/c1-19-12-4-2-3-10(12)16-11-5-7(13(17)18)9(15)6-8(11)14/h5-6,10,12,16H,2-4,15H2,1H3,(H,17,18)
InChIKeyOHCBRXKORGIAKS-UHFFFAOYSA-N
XLogP2.09
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoate
CID 62087029
4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
CID 62087189
4-chloro-2-[(2-methoxycyclopentyl)amino]benzoic acid
CID 63081988
2,4,5-trifluoro-N-(2-methoxycyclohexyl)aniline
CID 62815537
methyl 2-amino-5-[(2-methoxycyclopentyl)amino]pyridine-4-carboxylate
CID 114195046
2,4-difluoro-5-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043851
methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
CID 79837709
1-N-(2-methoxycyclopentyl)-4-methylbenzene-1,2-diamine
CID 62088185
2-amino-5-fluoro-N-(2-methoxycyclopentyl)benzamide
CID 62086919
5-amino-2-[(2-methoxycyclopentyl)amino]pyridine-4-carboxamide
CID 114090303
5-[(2,6-dimethylcyclohexyl)amino]-2,4-difluorobenzoic acid
CID 43737100
2-amino-5-[(2,4-dimethylcyclohexyl)amino]-4-fluorobenzamide
CID 63998408

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid (CID 62089002) is 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid is COC1CCCC1Nc1cc(C(=O)O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid?
The InChIKey is OHCBRXKORGIAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-19-12-4-2-3-10(12)16-11-5-7(13(17)18)9(15)6-8(11)14/h5-6,10,12,16H,2-4,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid?
2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoic acid is sourced from PubChem (CID 62089002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).