2-cyclobutylethyl 3-amino-4-chlorobenzoate

C13H16ClNO2 — CID 106202993

IUPAC2-cyclobutylethyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCC2CCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2/c14-11-5-4-10(8-12(11)15)13(16)17-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7,15H2
InChIKeyFIJJIWWFSWIONL-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.27
Rot. Bonds4

About 2-cyclobutylethyl 3-amino-4-chlorobenzoate

2-cyclobutylethyl 3-amino-4-chlorobenzoate (PubChem CID 106202993) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-cyclobutylethyl 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 3-amino-4-chlorobenzoate
PubChem CID106202993
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-cyclobutylethyl 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCCC2CCC2)ccc1Cl
InChIInChI=1S/C13H16ClNO2/c14-11-5-4-10(8-12(11)15)13(16)17-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7,15H2
InChIKeyFIJJIWWFSWIONL-UHFFFAOYSA-N
XLogP3.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclobutylethyl 4-amino-3-methylbenzoate
CID 106203085
2-cyclobutylethyl 4-sulfanylbenzoate
CID 106208001
2-cyclohexylethyl 4-aminobenzoate
CID 114192361
5-hydroxypentyl 3-amino-4-chlorobenzoate
CID 55053199
2-(2,2,2-trifluoroethoxy)ethyl 3-amino-4-chlorobenzoate
CID 61490517
2-cyclobutylethyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 106202952
2-cyclobutylethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 106203130
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
3-amino-4-chloro-N-(cyclopropylmethyl)benzamide
CID 16795062
[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 47485540
2-cyclobutylethyl 5-chloro-2-fluorobenzoate
CID 106206623
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 3-amino-4-chlorobenzoate?
The IUPAC name of 2-cyclobutylethyl 3-amino-4-chlorobenzoate (CID 106202993) is 2-cyclobutylethyl 3-amino-4-chlorobenzoate.
What is the SMILES notation for 2-cyclobutylethyl 3-amino-4-chlorobenzoate?
The canonical SMILES for 2-cyclobutylethyl 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCCC2CCC2)ccc1Cl.
What is the InChIKey of 2-cyclobutylethyl 3-amino-4-chlorobenzoate?
The InChIKey is FIJJIWWFSWIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-5-4-10(8-12(11)15)13(16)17-7-6-9-2-1-3-9/h4-5,8-9H,1-3,6-7,15H2.
What are the key properties of 2-cyclobutylethyl 3-amino-4-chlorobenzoate?
2-cyclobutylethyl 3-amino-4-chlorobenzoate has a molecular weight of 253.73 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 3-amino-4-chlorobenzoate is sourced from PubChem (CID 106202993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).