(10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

C16H27F3N2O — CID 178108409

IUPAC(10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCCN(CCCC(F)(F)F)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C16H27F3N2O/c1-2-20(10-5-9-16(17,18)19)13-6-3-8-15(22)21-11-4-7-14(21)12-13/h13-14H,2-12H2,1H3/t13?,14-/m1/s1
InChIKeyDKRPRSUVQBYBMX-ARLHGKGLSA-N
MW320.40 g/mol
LogP3.58
Rot. Bonds5

About (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one

(10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108409) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108409
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Name(10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESCCN(CCCC(F)(F)F)C1CCCC(=O)N2CCC[C@@H]2C1
InChIInChI=1S/C16H27F3N2O/c1-2-20(10-5-9-16(17,18)19)13-6-3-8-15(22)21-11-4-7-14(21)12-13/h13-14H,2-12H2,1H3/t13?,14-/m1/s1
InChIKeyDKRPRSUVQBYBMX-ARLHGKGLSA-N
XLogP3.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108409) is (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.
What is the SMILES notation for (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is CCN(CCCC(F)(F)F)C1CCCC(=O)N2CCC[C@@H]2C1.
What is the InChIKey of (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is DKRPRSUVQBYBMX-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H27F3N2O/c1-2-20(10-5-9-16(17,18)19)13-6-3-8-15(22)21-11-4-7-14(21)12-13/h13-14H,2-12H2,1H3/t13?,14-/m1/s1.
What are the key properties of (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 320.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-[ethyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).