methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate

C12H15ClN2O2 — CID 80559754

IUPACmethyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC2CC(N)C2)c1
InChIInChI=1S/C12H15ClN2O2/c1-17-12(16)7-2-3-10(13)11(4-7)15-9-5-8(14)6-9/h2-4,8-9,15H,5-6,14H2,1H3
InChIKeyNEZYCCCBBZQSBK-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.03
Rot. Bonds3

About methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate

methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate (PubChem CID 80559754) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
PubChem CID80559754
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Namemethyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC2CC(N)C2)c1
InChIInChI=1S/C12H15ClN2O2/c1-17-12(16)7-2-3-10(13)11(4-7)15-9-5-8(14)6-9/h2-4,8-9,15H,5-6,14H2,1H3
InChIKeyNEZYCCCBBZQSBK-UHFFFAOYSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate 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

methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
2-(2-chloro-5-methoxycarbonylanilino)cyclopropane-1-carboxylic acid
CID 117027674
methyl 2-[(3-aminocyclobutyl)amino]-5-methylbenzoate
CID 80559743
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 64761027
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
methyl 4-(3-aminocyclobutyl)oxybenzoate
CID 156504136
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
methyl 4-chloro-3-[[2-(cyclopentylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109249854
methyl 4-chloro-3-hydroxybenzoate
CID 11819787

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate (CID 80559754) is methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC2CC(N)C2)c1.
What is the InChIKey of methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate?
The InChIKey is NEZYCCCBBZQSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-17-12(16)7-2-3-10(13)11(4-7)15-9-5-8(14)6-9/h2-4,8-9,15H,5-6,14H2,1H3.
What are the key properties of methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate?
methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate has a molecular weight of 254.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate is sourced from PubChem (CID 80559754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).