[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate

C14H15ClF3NO2 — CID 126642308

IUPAC[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CN[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H15ClF3NO2/c1-13(21-12(20)14(16,17)18)7-11(19-8-13)6-9-2-4-10(15)5-3-9/h2-5,11,19H,6-8H2,1H3/t11-,13?/m0/s1
InChIKeyVISGCTIMXVZLBQ-AMGKYWFPSA-N
MW321.73 g/mol
LogP3.11
Rot. Bonds3

About [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 126642308) has the molecular formula C14H15ClF3NO2 and a molecular weight of 321.73 g/mol. Its IUPAC name is [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID126642308
Molecular FormulaC14H15ClF3NO2
Molecular Weight321.73 g/mol
Exact Mass321.07
IUPAC Name[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC1(OC(=O)C(F)(F)F)CN[C@@H](Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H15ClF3NO2/c1-13(21-12(20)14(16,17)18)7-11(19-8-13)6-9-2-4-10(15)5-3-9/h2-5,11,19H,6-8H2,1H3/t11-,13?/m0/s1
InChIKeyVISGCTIMXVZLBQ-AMGKYWFPSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 126642308) is [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate is CC1(OC(=O)C(F)(F)F)CN[C@@H](Cc2ccc(Cl)cc2)C1.
What is the InChIKey of [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is VISGCTIMXVZLBQ-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H15ClF3NO2/c1-13(21-12(20)14(16,17)18)7-11(19-8-13)6-9-2-4-10(15)5-3-9/h2-5,11,19H,6-8H2,1H3/t11-,13?/m0/s1.
What are the key properties of [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 321.73 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 126642308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).