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

C14H23F3N2O — CID 178108550

IUPAC(10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESO=C1CCCC(NCCCC(F)(F)F)C[C@H]2CCCN12
InChIInChI=1S/C14H23F3N2O/c15-14(16,17)7-3-8-18-11-4-1-6-13(20)19-9-2-5-12(19)10-11/h11-12,18H,1-10H2/t11?,12-/m1/s1
InChIKeySAZLVMOAWBCVDM-PIJUOVFKSA-N
MW292.34 g/mol
LogP2.85
Rot. Bonds4

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

(10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (PubChem CID 178108550) has the molecular formula C14H23F3N2O and a molecular weight of 292.34 g/mol. Its IUPAC name is (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one.

Molecular Properties

Compound Name(10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
PubChem CID178108550
Molecular FormulaC14H23F3N2O
Molecular Weight292.34 g/mol
Exact Mass292.18
IUPAC Name(10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
SMILESO=C1CCCC(NCCCC(F)(F)F)C[C@H]2CCCN12
InChIInChI=1S/C14H23F3N2O/c15-14(16,17)7-3-8-18-11-4-1-6-13(20)19-9-2-5-12(19)10-11/h11-12,18H,1-10H2/t11?,12-/m1/s1
InChIKeySAZLVMOAWBCVDM-PIJUOVFKSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,2-Difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 175965330
1-(4-Amino-1,1,1-trifluorobutan-2-yl)azocan-2-one
CID 43753224
1-(5,5,5-Trifluoropentylamino)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 114238892
Azocan-1-yl-(4,4-difluoropyrrolidin-2-yl)methanone
CID 120346768
3-pyrrolidin-2-yl-N-(3,3,3-trifluoropropyl)propanamide
CID 121632702
N-(2,2-difluoroethyl)-N-methyl-3-pyrrolidin-2-ylpropanamide
CID 121633608
N-(2,2-difluoroethyl)-3-pyrrolidin-2-ylpropanamide
CID 121633778
8-(Trifluoromethyl)azocan-2-one
CID 165749426
5-[[2-(Methylamino)acetyl]amino]-6-oxo-3-(2,2,2-trifluoroethyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171789932
(10aR)-9-[methyl(4,4,4-trifluorobutyl)amino]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one
CID 178108396
(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
5-(3,3-Difluoropropylamino)-1-pyrrolidin-1-ylhexan-1-one
CID 178108596

Frequently Asked Questions

What is the IUPAC name of (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The IUPAC name of (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one (CID 178108550) is (10aR)-9-(4,4,4-trifluorobutylamino)-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-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The canonical SMILES for (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is O=C1CCCC(NCCCC(F)(F)F)C[C@H]2CCCN12.
What is the InChIKey of (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
The InChIKey is SAZLVMOAWBCVDM-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H23F3N2O/c15-14(16,17)7-3-8-18-11-4-1-6-13(20)19-9-2-5-12(19)10-11/h11-12,18H,1-10H2/t11?,12-/m1/s1.
What are the key properties of (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one?
(10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one has a molecular weight of 292.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-9-(4,4,4-trifluorobutylamino)-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-5-one is sourced from PubChem (CID 178108550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).