Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester

C18H24N2O3 — CID 22896780

IUPAC[2-(dimethylcarbamoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)N(C)C
InChIInChI=1S/C18H24N2O3/c1-19(2)17(21)16-14-10-9-13(20(14)3)11-15(16)23-18(22)12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3
InChIKeyKCJKRDUKFUVPDP-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.90
Rot. Bonds4

About Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester

Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester (PubChem CID 22896780) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-(dimethylcarbamoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.

Molecular Properties

Compound NameBenzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester
PubChem CID22896780
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[2-(dimethylcarbamoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate
SMILESCN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)N(C)C
InChIInChI=1S/C18H24N2O3/c1-19(2)17(21)16-14-10-9-13(20(14)3)11-15(16)23-18(22)12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3
InChIKeyKCJKRDUKFUVPDP-UHFFFAOYSA-N
XLogP1.90
TPSA49.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity459

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Cocaine
CID 446220
Benzoylecgonine
CID 448223
(-)-Cocaine hydrochloride
CID 656832
Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 2826
Cocaethylene
CID 644006
Tropanserin
CID 68600
(-)-Norcocaine
CID 644007
8-Azabicyclo(3.2.1)octan-3-ol, 8-methyl-, benzoate (ester), endo-
CID 637578
(3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 442997
Cinnamoylcocaine
CID 6440936
Cocaine(1+)
CID 21635054
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, ethyl ester, [1R-(exo,exo)]-
CID 2825

Frequently Asked Questions

What is the IUPAC name of Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester?
The IUPAC name of Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester (CID 22896780) is [2-(dimethylcarbamoyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] benzoate.
What is the SMILES notation for Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester?
The canonical SMILES for Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester is CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)N(C)C.
What is the InChIKey of Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester?
The InChIKey is KCJKRDUKFUVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-19(2)17(21)16-14-10-9-13(20(14)3)11-15(16)23-18(22)12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3.
What are the key properties of Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester?
Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester has a molecular weight of 316.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Benzoic acid 2-dimethylcarbamoyl-8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl ester is sourced from PubChem (CID 22896780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).