[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate

C15H20F3NO3 — CID 100890754

IUPAC[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
SMILESC[C@@H]1CC=CC[C@H]1COC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C15H20F3NO3/c1-10-4-2-3-5-11(10)8-22-14(21)12-6-13(20)19(7-12)9-15(16,17)18/h2-3,10-12H,4-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyHGMMGGZTHWZAAQ-WOPDTQHZSA-N
MW319.32 g/mol
LogP2.54
Rot. Bonds4

About [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate

[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate (PubChem CID 100890754) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
PubChem CID100890754
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
SMILESC[C@@H]1CC=CC[C@H]1COC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C15H20F3NO3/c1-10-4-2-3-5-11(10)8-22-14(21)12-6-13(20)19(7-12)9-15(16,17)18/h2-3,10-12H,4-9H2,1H3/t10-,11+,12+/m1/s1
InChIKeyHGMMGGZTHWZAAQ-WOPDTQHZSA-N
XLogP2.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate (CID 100890754) is [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate is C[C@@H]1CC=CC[C@H]1COC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The InChIKey is HGMMGGZTHWZAAQ-WOPDTQHZSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-10-4-2-3-5-11(10)8-22-14(21)12-6-13(20)19(7-12)9-15(16,17)18/h2-3,10-12H,4-9H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
[(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-methylcyclohex-3-en-1-yl]methyl (3S)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 100890754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).