methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate

C14H19NO3 — CID 162370002

IUPACmethyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(N)cc1OC(C)C
InChIInChI=1S/C14H19NO3/c1-8(2)18-13-7-12(15)10(9-4-5-9)6-11(13)14(16)17-3/h6-9H,4-5,15H2,1-3H3
InChIKeySWPIADVSYFZWMI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.72
Rot. Bonds4

About methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate

methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate (PubChem CID 162370002) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate
PubChem CID162370002
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate
SMILESCOC(=O)c1cc(C2CC2)c(N)cc1OC(C)C
InChIInChI=1S/C14H19NO3/c1-8(2)18-13-7-12(15)10(9-4-5-9)6-11(13)14(16)17-3/h6-9H,4-5,15H2,1-3H3
InChIKeySWPIADVSYFZWMI-UHFFFAOYSA-N
XLogP2.72
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate 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 5-bromo-4-cyclopropyl-2-propan-2-yloxybenzoate;methyl 4,5-dicyclopropyl-2-propan-2-yloxybenzoate
CID 161430009
methyl 2-amino-4,5-di(propan-2-yloxy)benzoate
CID 82553168
methyl 4-cyclopropyl-2-propan-2-yloxybenzoate
CID 90423653
methyl 2-amino-4-methoxy-5-propan-2-yloxybenzoate
CID 84799543
methyl 2-amino-5-propan-2-yloxybenzoate
CID 13052308
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 6-propan-2-yloxy-1H-indazole-5-carboxylate
CID 167136916
1-O'-tert-butyl 1-O-methyl 4-(2-fluoro-5-methoxycarbonyl-4-propan-2-yloxyphenoxy)cyclohexane-1,1-dicarboxylate
CID 169321766
methyl 6-amino-3,4-dimethoxy-2-propan-2-yloxybenzoate
CID 18470661
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
methyl 3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-propan-2-yloxybenzoate
CID 118037881

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate?
The IUPAC name of methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate (CID 162370002) is methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate?
The canonical SMILES for methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate is COC(=O)c1cc(C2CC2)c(N)cc1OC(C)C.
What is the InChIKey of methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate?
The InChIKey is SWPIADVSYFZWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8(2)18-13-7-12(15)10(9-4-5-9)6-11(13)14(16)17-3/h6-9H,4-5,15H2,1-3H3.
What are the key properties of methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate?
methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate has a molecular weight of 249.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-5-cyclopropyl-2-propan-2-yloxybenzoate is sourced from PubChem (CID 162370002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).