methyl 3-amino-4-(cyclobutylmethoxy)benzoate

C13H17NO3 — CID 65459005

IUPACmethyl 3-amino-4-(cyclobutylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC2CCC2)c(N)c1
InChIInChI=1S/C13H17NO3/c1-16-13(15)10-5-6-12(11(14)7-10)17-8-9-3-2-4-9/h5-7,9H,2-4,8,14H2,1H3
InChIKeyGOJRVCUDHWAMSQ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.23
Rot. Bonds4

About methyl 3-amino-4-(cyclobutylmethoxy)benzoate

methyl 3-amino-4-(cyclobutylmethoxy)benzoate (PubChem CID 65459005) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-amino-4-(cyclobutylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(cyclobutylmethoxy)benzoate
PubChem CID65459005
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-amino-4-(cyclobutylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OCC2CCC2)c(N)c1
InChIInChI=1S/C13H17NO3/c1-16-13(15)10-5-6-12(11(14)7-10)17-8-9-3-2-4-9/h5-7,9H,2-4,8,14H2,1H3
InChIKeyGOJRVCUDHWAMSQ-UHFFFAOYSA-N
XLogP2.23
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-(cyclobutylmethoxy)benzoate 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-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
4-amino-3-(cyclopentylmethoxy)benzoic acid
CID 61344123
methyl 3-amino-4-[(3,5-dimethylphenyl)methoxy]benzoate
CID 61029764
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(cyclobutylmethoxy)benzoate?
The IUPAC name of methyl 3-amino-4-(cyclobutylmethoxy)benzoate (CID 65459005) is methyl 3-amino-4-(cyclobutylmethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-4-(cyclobutylmethoxy)benzoate?
The canonical SMILES for methyl 3-amino-4-(cyclobutylmethoxy)benzoate is COC(=O)c1ccc(OCC2CCC2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(cyclobutylmethoxy)benzoate?
The InChIKey is GOJRVCUDHWAMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)10-5-6-12(11(14)7-10)17-8-9-3-2-4-9/h5-7,9H,2-4,8,14H2,1H3.
What are the key properties of methyl 3-amino-4-(cyclobutylmethoxy)benzoate?
methyl 3-amino-4-(cyclobutylmethoxy)benzoate has a molecular weight of 235.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(cyclobutylmethoxy)benzoate is sourced from PubChem (CID 65459005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).