(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

C12H19ClN2O2 — CID 102727498

IUPAC(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESO=C(CCl)NC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H19ClN2O2/c13-8-11(16)14-12(17)15-7-3-5-9-4-1-2-6-10(9)15/h9-10H,1-8H2,(H,14,16,17)/t9-,10-/m1/s1
InChIKeyJFBAMRYGHHHVCO-NXEZZACHSA-N
MW258.75 g/mol
LogP2.12
Rot. Bonds1

About (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide

(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (PubChem CID 102727498) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
PubChem CID102727498
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
SMILESO=C(CCl)NC(=O)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C12H19ClN2O2/c13-8-11(16)14-12(17)15-7-3-5-9-4-1-2-6-10(9)15/h9-10H,1-8H2,(H,14,16,17)/t9-,10-/m1/s1
InChIKeyJFBAMRYGHHHVCO-NXEZZACHSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide with MolForge

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Related Compounds

Octahydroquinoline-1-carboxylic acid 3-chloropropylamide
CID 66795223
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620620
N-(2-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620622
N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 43620624
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628456
N-(2-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628457
N-(3-chloropropanoyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide
CID 43628458
2-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]acetamide
CID 54947971
2-chloro-N-[methyl-(2-methylcyclohexyl)carbamoyl]propanamide
CID 55004290
2-chloro-N-[methyl-(2-methylcyclohexyl)carbamoyl]acetamide
CID 60724465
2-chloro-N-[(2-ethylcyclohexyl)carbamoyl]acetamide
CID 61468405
N-(2-chloropropanoyl)-2,3-dimethylpiperidine-1-carboxamide
CID 62122755

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The IUPAC name of (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide (CID 102727498) is (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide.
What is the SMILES notation for (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The canonical SMILES for (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is O=C(CCl)NC(=O)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
The InChIKey is JFBAMRYGHHHVCO-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c13-8-11(16)14-12(17)15-7-3-5-9-4-1-2-6-10(9)15/h9-10H,1-8H2,(H,14,16,17)/t9-,10-/m1/s1.
What are the key properties of (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide?
(4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide has a molecular weight of 258.75 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxamide is sourced from PubChem (CID 102727498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).