2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate

C14H18N2O4 — CID 106203038

IUPAC2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
SMILESCc1cc(C(=O)OCCC2CCC2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-9-7-11(13(15)12(8-9)16(18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6,15H2,1H3
InChIKeyULHXLVQAYYOTQC-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.83
Rot. Bonds5

About 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate

2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate (PubChem CID 106203038) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
PubChem CID106203038
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
SMILESCc1cc(C(=O)OCCC2CCC2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-9-7-11(13(15)12(8-9)16(18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6,15H2,1H3
InChIKeyULHXLVQAYYOTQC-UHFFFAOYSA-N
XLogP2.83
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
CID 78924558
2-cyclobutylethyl 2-chloro-5-nitropyridine-4-carboxylate
CID 106206631
1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 81443238
2-cyclopropylethyl 4,5-difluoro-2-nitrobenzoate
CID 113246585
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
2-amino-5-methyl-3-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536275
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
2-cyclohexylethyl 3,5-dinitro-4-oxidoperoxysulfanylbenzoate
CID 23393580

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate?
The IUPAC name of 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate (CID 106203038) is 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate?
The canonical SMILES for 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate is Cc1cc(C(=O)OCCC2CCC2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate?
The InChIKey is ULHXLVQAYYOTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-9-7-11(13(15)12(8-9)16(18)19)14(17)20-6-5-10-3-2-4-10/h7-8,10H,2-6,15H2,1H3.
What are the key properties of 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate?
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate has a molecular weight of 278.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate is sourced from PubChem (CID 106203038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).