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

C19H26N2O4 — CID 7187170

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)CCCCC1
InChIInChI=1S/C19H26N2O4/c20-12-19(7-2-1-3-8-19)21-16(22)11-25-18(24)15-9-13-5-4-6-14(10-15)17(13)23/h13-15H,1-11H2,(H,21,22)/t13-,14+,15?
InChIKeyQZPMIAMFCQJALM-YIONKMFJSA-N
MW346.43 g/mol
LogP2.27
Rot. Bonds4

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

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 7187170) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID7187170
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)CCCCC1
InChIInChI=1S/C19H26N2O4/c20-12-19(7-2-1-3-8-19)21-16(22)11-25-18(24)15-9-13-5-4-6-14(10-15)17(13)23/h13-15H,1-11H2,(H,21,22)/t13-,14+,15?
InChIKeyQZPMIAMFCQJALM-YIONKMFJSA-N
XLogP2.27
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717691
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (3R)-1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-5-oxopyrrolidine-3-carboxylate
CID 11928853
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039921
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792293
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940070
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871328
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7728046
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 46689202
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639086
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8736550
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42980284
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 7187170) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is N#CC1(NC(=O)COC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QZPMIAMFCQJALM-YIONKMFJSA-N. The full InChI is InChI=1S/C19H26N2O4/c20-12-19(7-2-1-3-8-19)21-16(22)11-25-18(24)15-9-13-5-4-6-14(10-15)17(13)23/h13-15H,1-11H2,(H,21,22)/t13-,14+,15?.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 7187170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).