2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate

C17H23NO3 — CID 79561467

IUPAC2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC2CC3CCC2C3)cc1N
InChIInChI=1S/C17H23NO3/c1-2-20-16-6-5-13(9-15(16)18)17(19)21-10-14-8-11-3-4-12(14)7-11/h5-6,9,11-12,14H,2-4,7-8,10,18H2,1H3
InChIKeyBJWMZEQJXLWBRS-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.26
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate

2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate (PubChem CID 79561467) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
PubChem CID79561467
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCC2CC3CCC2C3)cc1N
InChIInChI=1S/C17H23NO3/c1-2-20-16-6-5-13(9-15(16)18)17(19)21-10-14-8-11-3-4-12(14)7-11/h5-6,9,11-12,14H,2-4,7-8,10,18H2,1H3
InChIKeyBJWMZEQJXLWBRS-UHFFFAOYSA-N
XLogP3.26
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyloxolan-2-yl)methyl 3-amino-4-ethoxybenzoate
CID 103136966
(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
[2-(cyclopropylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61320899
2-bicyclo[2.2.1]heptanylmethyl 4-amino-2-methoxybenzoate
CID 104784089
3-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-N-methylbenzamide
CID 63688831
3-amino-N-cyclopropyl-4-ethoxy-N-ethylbenzamide
CID 61095549
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-ethylbutyl 3-amino-4-ethoxybenzoate
CID 82930597
ethyl 3-amino-4-(2-cyclopropylethoxy)benzoate
CID 114157704
2-(oxolan-2-yl)ethyl 3-amino-4-ethoxybenzoate
CID 65166568
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
2-bicyclo[2.2.1]heptanylmethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297866

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate (CID 79561467) is 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate is CCOc1ccc(C(=O)OCC2CC3CCC2C3)cc1N.
What is the InChIKey of 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate?
The InChIKey is BJWMZEQJXLWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-20-16-6-5-13(9-15(16)18)17(19)21-10-14-8-11-3-4-12(14)7-11/h5-6,9,11-12,14H,2-4,7-8,10,18H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate?
2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate has a molecular weight of 289.38 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanylmethyl 3-amino-4-ethoxybenzoate is sourced from PubChem (CID 79561467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).