methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate

C13H16F2N2O2 — CID 79461119

IUPACmethyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC2CCC(N)C2)c(F)cc1F
InChIInChI=1S/C13H16F2N2O2/c1-19-13(18)9-5-12(11(15)6-10(9)14)17-8-3-2-7(16)4-8/h5-8,17H,2-4,16H2,1H3
InChIKeyQPILWLDXDIGXSW-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.04
Rot. Bonds3

About methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate

methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate (PubChem CID 79461119) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
PubChem CID79461119
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Namemethyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC2CCC(N)C2)c(F)cc1F
InChIInChI=1S/C13H16F2N2O2/c1-19-13(18)9-5-12(11(15)6-10(9)14)17-8-3-2-7(16)4-8/h5-8,17H,2-4,16H2,1H3
InChIKeyQPILWLDXDIGXSW-UHFFFAOYSA-N
XLogP2.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
5-[(3-aminocyclobutyl)amino]-2,4-difluorobenzoic acid
CID 80560599
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
5-[(3-ethylcyclopentyl)amino]-2,4-difluorobenzoic acid
CID 64502134
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
CID 79459028
2,4-difluoro-5-[(3-methoxycyclohexyl)amino]benzamide
CID 106871627
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
3-[(3-aminocyclopentyl)amino]-4-fluorobenzoic acid
CID 79461554
3-[(3-aminocyclopentyl)amino]-5-fluoro-4-methylbenzamide
CID 79462509

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate (CID 79461119) is methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC2CCC(N)C2)c(F)cc1F.
What is the InChIKey of methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate?
The InChIKey is QPILWLDXDIGXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-19-13(18)9-5-12(11(15)6-10(9)14)17-8-3-2-7(16)4-8/h5-8,17H,2-4,16H2,1H3.
What are the key properties of methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate?
methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate has a molecular weight of 270.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-aminocyclopentyl)amino]-2,4-difluorobenzoate is sourced from PubChem (CID 79461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).