ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate

C16H21NO2 — CID 63423536

IUPACethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC1CC2CCC1C2
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)13-5-3-4-6-14(13)17-15-10-11-7-8-12(15)9-11/h3-6,11-12,15,17H,2,7-10H2,1H3
InChIKeyRLWFTWSKCPWWER-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate

ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate (PubChem CID 63423536) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
PubChem CID63423536
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate
SMILESCCOC(=O)c1ccccc1NC1CC2CCC1C2
InChIInChI=1S/C16H21NO2/c1-2-19-16(18)13-5-3-4-6-14(13)17-15-10-11-7-8-12(15)9-11/h3-6,11-12,15,17H,2,7-10H2,1H3
InChIKeyRLWFTWSKCPWWER-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 6952567
ethyl 4-amino-3-(2-bicyclo[2.2.1]heptanylamino)benzoate
CID 82796182
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl 2-[(2,5-dimethylcyclohexyl)amino]benzoate
CID 64761186
ethyl 2-[(2,4-dimethylcyclohexyl)amino]benzoate
CID 64760987
(1S,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptan-2-amine
CID 124526668
ethyl 2-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561022
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
ethyl 4-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 70792121
6-(2-ethoxycarbonylanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 22344459
methyl 2-(2-bicyclo[2.2.1]heptanylamino)-5-chlorobenzoate
CID 63428139

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate?
The IUPAC name of ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate (CID 63423536) is ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate.
What is the SMILES notation for ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate?
The canonical SMILES for ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate is CCOC(=O)c1ccccc1NC1CC2CCC1C2.
What is the InChIKey of ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate?
The InChIKey is RLWFTWSKCPWWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-19-16(18)13-5-3-4-6-14(13)17-15-10-11-7-8-12(15)9-11/h3-6,11-12,15,17H,2,7-10H2,1H3.
What are the key properties of ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate?
ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate has a molecular weight of 259.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bicyclo[2.2.1]heptanylamino)benzoate is sourced from PubChem (CID 63423536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).