(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid

C15H21N3O3 — CID 166290739

IUPAC(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid
SMILESN#CC1CN(C(=O)N2CCC[C@@]3(C(=O)O)CCCC[C@H]23)C1
InChIInChI=1S/C15H21N3O3/c16-8-11-9-17(10-11)14(21)18-7-3-6-15(13(19)20)5-2-1-4-12(15)18/h11-12H,1-7,9-10H2,(H,19,20)/t12-,15-/m0/s1
InChIKeyOECZBJILLAYZJU-WFASDCNBSA-N
MW291.35 g/mol
LogP1.67
Rot. Bonds1

About (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid

(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid (PubChem CID 166290739) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid
PubChem CID166290739
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid
SMILESN#CC1CN(C(=O)N2CCC[C@@]3(C(=O)O)CCCC[C@H]23)C1
InChIInChI=1S/C15H21N3O3/c16-8-11-9-17(10-11)14(21)18-7-3-6-15(13(19)20)5-2-1-4-12(15)18/h11-12H,1-7,9-10H2,(H,19,20)/t12-,15-/m0/s1
InChIKeyOECZBJILLAYZJU-WFASDCNBSA-N
XLogP1.67
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexanecarbonyl)azetidine-3-carbonitrile
CID 174175540
(3S)-3-cyanopyrrolidine-1-carboxylic acid
CID 69136165
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
CID 177000428
(3aS,6aR)-2-[(4-cyanocyclohexyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013257
(3aR,8aS)-1-[3-(1,2,4-triazol-4-yl)cyclobutanecarbonyl]-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
CID 166284741
1-(cyclooctanecarbonyl)piperidine-3-carbonitrile
CID 65018910
1-acetylpiperidine-3-carbonitrile;ethane
CID 145255147
(3S)-1-(2-chloroacetyl)pyrrolidine-3-carbonitrile
CID 90446893
1-(2-cyanomorpholine-4-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071765
(3aR,8aS)-1-(2-cyclopropyl-1,3-oxazole-5-carbonyl)-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-3a-carboxylic acid
CID 166271036
(4aS,8aR)-1-ethyl-2-oxo-4,5,6,7,8,8a-hexahydro-3H-quinoline-4a-carboxylic acid
CID 129493702
(3aS,6aR)-2-cyclopropylsulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679585

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid (CID 166290739) is (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid is N#CC1CN(C(=O)N2CCC[C@@]3(C(=O)O)CCCC[C@H]23)C1.
What is the InChIKey of (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid?
The InChIKey is OECZBJILLAYZJU-WFASDCNBSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-8-11-9-17(10-11)14(21)18-7-3-6-15(13(19)20)5-2-1-4-12(15)18/h11-12H,1-7,9-10H2,(H,19,20)/t12-,15-/m0/s1.
What are the key properties of (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid?
(4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(3-cyanoazetidine-1-carbonyl)-2,3,4,5,6,7,8,8a-octahydroquinoline-4a-carboxylic acid is sourced from PubChem (CID 166290739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).