cyclobutyl 2-amino-4,5-dimethoxybenzoate

C13H17NO4 — CID 62217231

IUPACcyclobutyl 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)OC2CCC2)cc1OC
InChIInChI=1S/C13H17NO4/c1-16-11-6-9(10(14)7-12(11)17-2)13(15)18-8-4-3-5-8/h6-8H,3-5,14H2,1-2H3
InChIKeyUXOGMCHCAJKRFB-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.00
Rot. Bonds4

About cyclobutyl 2-amino-4,5-dimethoxybenzoate

cyclobutyl 2-amino-4,5-dimethoxybenzoate (PubChem CID 62217231) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is cyclobutyl 2-amino-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namecyclobutyl 2-amino-4,5-dimethoxybenzoate
PubChem CID62217231
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namecyclobutyl 2-amino-4,5-dimethoxybenzoate
SMILESCOc1cc(N)c(C(=O)OC2CCC2)cc1OC
InChIInChI=1S/C13H17NO4/c1-16-11-6-9(10(14)7-12(11)17-2)13(15)18-8-4-3-5-8/h6-8H,3-5,14H2,1-2H3
InChIKeyUXOGMCHCAJKRFB-UHFFFAOYSA-N
XLogP2.00
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyl 2-amino-4,5-dimethoxybenzoate
CID 61301747
cyclobutyl 2-amino-4,5-difluorobenzoate
CID 55125527
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
(2-amino-4,5-dimethoxyphenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 16782848
(2-amino-4,5-dimethoxyphenyl)-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 28689862
cyclopentyl 2-amino-5-fluorobenzoate
CID 61278608
2-cyclopentyloxy-4,5-dimethoxyaniline
CID 83008231
cyclobutyl 2-amino-3,5-dimethylbenzoate
CID 63112719
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
cycloheptyl 2-amino-5-iodobenzoate
CID 63541722
methyl 2,5-diamino-4-methoxybenzoate
CID 171030789
(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
CID 64746500

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-amino-4,5-dimethoxybenzoate?
The IUPAC name of cyclobutyl 2-amino-4,5-dimethoxybenzoate (CID 62217231) is cyclobutyl 2-amino-4,5-dimethoxybenzoate.
What is the SMILES notation for cyclobutyl 2-amino-4,5-dimethoxybenzoate?
The canonical SMILES for cyclobutyl 2-amino-4,5-dimethoxybenzoate is COc1cc(N)c(C(=O)OC2CCC2)cc1OC.
What is the InChIKey of cyclobutyl 2-amino-4,5-dimethoxybenzoate?
The InChIKey is UXOGMCHCAJKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-11-6-9(10(14)7-12(11)17-2)13(15)18-8-4-3-5-8/h6-8H,3-5,14H2,1-2H3.
What are the key properties of cyclobutyl 2-amino-4,5-dimethoxybenzoate?
cyclobutyl 2-amino-4,5-dimethoxybenzoate has a molecular weight of 251.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-amino-4,5-dimethoxybenzoate is sourced from PubChem (CID 62217231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).