methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate

C13H17FN2O2 — CID 138697108

IUPACmethyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate
SMILESCOC(=O)c1c(N)cc(NC2CCCC2)cc1F
InChIInChI=1S/C13H17FN2O2/c1-18-13(17)12-10(14)6-9(7-11(12)15)16-8-4-2-3-5-8/h6-8,16H,2-5,15H2,1H3
InChIKeyXCJSXZWMURORIE-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate

methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate (PubChem CID 138697108) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate
PubChem CID138697108
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namemethyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate
SMILESCOC(=O)c1c(N)cc(NC2CCCC2)cc1F
InChIInChI=1S/C13H17FN2O2/c1-18-13(17)12-10(14)6-9(7-11(12)15)16-8-4-2-3-5-8/h6-8,16H,2-5,15H2,1H3
InChIKeyXCJSXZWMURORIE-UHFFFAOYSA-N
XLogP2.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate?
The IUPAC name of methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate (CID 138697108) is methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate.
What is the SMILES notation for methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate?
The canonical SMILES for methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate is COC(=O)c1c(N)cc(NC2CCCC2)cc1F.
What is the InChIKey of methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate?
The InChIKey is XCJSXZWMURORIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-18-13(17)12-10(14)6-9(7-11(12)15)16-8-4-2-3-5-8/h6-8,16H,2-5,15H2,1H3.
What are the key properties of methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate?
methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate has a molecular weight of 252.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(cyclopentylamino)-6-fluorobenzoate is sourced from PubChem (CID 138697108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).