[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C24H31NO4 — CID 7187028

IUPAC[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCCCC1)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C24H31NO4/c26-22(25(20-10-3-1-4-11-20)21-12-5-2-6-13-21)16-29-24(28)19-14-17-8-7-9-18(15-19)23(17)27/h1,3-4,10-11,17-19,21H,2,5-9,12-16H2/t17-,18+,19?
InChIKeyOFRPNKOPHQCIJW-DFNIBXOVSA-N
MW397.52 g/mol
LogP4.29
Rot. Bonds5

About [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187028) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187028
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(OCC(=O)N(c1ccccc1)C1CCCCC1)C1C[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C24H31NO4/c26-22(25(20-10-3-1-4-11-20)21-12-5-2-6-13-21)16-29-24(28)19-14-17-8-7-9-18(15-19)23(17)27/h1,3-4,10-11,17-19,21H,2,5-9,12-16H2/t17-,18+,19?
InChIKeyOFRPNKOPHQCIJW-DFNIBXOVSA-N
XLogP4.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695229
N-cyclohexyl-2-[2-[2-(N-cyclohexylanilino)-2-oxoethoxy]phenoxy]-N-phenylacetamide
CID 102017753
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 46607280
N-cyclohexyl-N-phenylcarbamoyl chloride
CID 18329458
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8813987
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42971408
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
[2-(N-cyclohexylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873389
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793396
2-(4-benzoylphenoxy)-N-cyclohexyl-N-phenylacetamide
CID 7717735
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 7902946
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619

Frequently Asked Questions

What is the IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187028) is [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(OCC(=O)N(c1ccccc1)C1CCCCC1)C1C[C@H]2CCC[C@@H](C1)C2=O.
What is the InChIKey of [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is OFRPNKOPHQCIJW-DFNIBXOVSA-N. The full InChI is InChI=1S/C24H31NO4/c26-22(25(20-10-3-1-4-11-20)21-12-5-2-6-13-21)16-29-24(28)19-14-17-8-7-9-18(15-19)23(17)27/h1,3-4,10-11,17-19,21H,2,5-9,12-16H2/t17-,18+,19?.
What are the key properties of [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).