N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide

C21H26N2O3 — CID 47026770

IUPACN-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)(C)c1nc2cc(NC(=O)C3CC4CCCC(C3)C4=O)ccc2o1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)20-23-16-11-15(7-8-17(16)26-20)22-19(25)14-9-12-5-4-6-13(10-14)18(12)24/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,22,25)
InChIKeyXHTOVBGNPWFIQP-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.46
Rot. Bonds2

About N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide

N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 47026770) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
PubChem CID47026770
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)(C)c1nc2cc(NC(=O)C3CC4CCCC(C3)C4=O)ccc2o1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)20-23-16-11-15(7-8-17(16)26-20)22-19(25)14-9-12-5-4-6-13(10-14)18(12)24/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,22,25)
InChIKeyXHTOVBGNPWFIQP-UHFFFAOYSA-N
XLogP4.46
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

4-[(2-tert-butyl-1,3-benzoxazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672739
N-(3,4-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 17434309
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424665
4-[(2-tert-butyl-1,3-benzoxazol-5-yl)amino]cyclohexane-1-carboxylic acid
CID 122030519
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46424582
(1S,5R)-N-(2,3-dihydro-1H-inden-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 8920716
(1S,5S)-N-(3-acetylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 50986057
(1R,5S)-N-(3,5-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 9097108
(1R,5R)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802951
(1R,5S)-N-(4-bromophenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 802950
9-oxo-N-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 2997747
(2S,4S)-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide
CID 120631938

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide (CID 47026770) is N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide is CC(C)(C)c1nc2cc(NC(=O)C3CC4CCCC(C3)C4=O)ccc2o1.
What is the InChIKey of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is XHTOVBGNPWFIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)20-23-16-11-15(7-8-17(16)26-20)22-19(25)14-9-12-5-4-6-13(10-14)18(12)24/h7-8,11-14H,4-6,9-10H2,1-3H3,(H,22,25).
What are the key properties of N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-1,3-benzoxazol-5-yl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 47026770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).