(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H23F3N2O2 — CID 124731997

IUPAC(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H23F3N2O2/c1-10-6-11-4-2-3-5-13(11)21(10)15(23)12-7-14(22)20(8-12)9-16(17,18)19/h10-13H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyJHCPKGGXPHUXQJ-MROQNXINSA-N
MW332.37 g/mol
LogP2.58
Rot. Bonds2

About (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 124731997) has the molecular formula C16H23F3N2O2 and a molecular weight of 332.37 g/mol. Its IUPAC name is (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID124731997
Molecular FormulaC16H23F3N2O2
Molecular Weight332.37 g/mol
Exact Mass332.17
IUPAC Name(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C16H23F3N2O2/c1-10-6-11-4-2-3-5-13(11)21(10)15(23)12-7-14(22)20(8-12)9-16(17,18)19/h10-13H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1
InChIKeyJHCPKGGXPHUXQJ-MROQNXINSA-N
XLogP2.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 124731997) is (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is JHCPKGGXPHUXQJ-MROQNXINSA-N. The full InChI is InChI=1S/C16H23F3N2O2/c1-10-6-11-4-2-3-5-13(11)21(10)15(23)12-7-14(22)20(8-12)9-16(17,18)19/h10-13H,2-9H2,1H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 332.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2R,3aS,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 124731997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).