[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate

C13H15FN2O3 — CID 61316994

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCC(=O)NC2CC2)cc1F
InChIInChI=1S/C13H15FN2O3/c1-7-10(14)4-8(5-11(7)15)13(18)19-6-12(17)16-9-2-3-9/h4-5,9H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyODQSIEXWTAPQJG-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.15
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate

[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61316994) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61316994
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCC(=O)NC2CC2)cc1F
InChIInChI=1S/C13H15FN2O3/c1-7-10(14)4-8(5-11(7)15)13(18)19-6-12(17)16-9-2-3-9/h4-5,9H,2-3,6,15H2,1H3,(H,16,17)
InChIKeyODQSIEXWTAPQJG-UHFFFAOYSA-N
XLogP1.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-(cyclopentylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62680450
[2-(3-methylbutylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487126
3-amino-N-cyclopentyl-5-fluoro-4-methylbenzamide
CID 60861850
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61487142
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
[2-(oxan-4-ylamino)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 63098369
[2-(cyclohexylamino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7522935
cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate (CID 61316994) is [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCC(=O)NC2CC2)cc1F.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is ODQSIEXWTAPQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-7-10(14)4-8(5-11(7)15)13(18)19-6-12(17)16-9-2-3-9/h4-5,9H,2-3,6,15H2,1H3,(H,16,17).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 266.27 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61316994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).