[(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

C14H15ClF3NO3 — CID 140777058

IUPAC[(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@]1(O)C[C@H](Cc2ccc(Cl)cc2)N(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H15ClF3NO3/c1-13(21)7-11(6-9-2-4-10(15)5-3-9)19(8-13)22-12(20)14(16,17)18/h2-5,11,21H,6-8H2,1H3/t11-,13-/m0/s1
InChIKeyBETNUEUBNHDMPZ-AAEUAGOBSA-N
MW337.73 g/mol
LogP2.73
Rot. Bonds3

About [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 140777058) has the molecular formula C14H15ClF3NO3 and a molecular weight of 337.73 g/mol. Its IUPAC name is [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID140777058
Molecular FormulaC14H15ClF3NO3
Molecular Weight337.73 g/mol
Exact Mass337.07
IUPAC Name[(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@]1(O)C[C@H](Cc2ccc(Cl)cc2)N(OC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H15ClF3NO3/c1-13(21)7-11(6-9-2-4-10(15)5-3-9)19(8-13)22-12(20)14(16,17)18/h2-5,11,21H,6-8H2,1H3/t11-,13-/m0/s1
InChIKeyBETNUEUBNHDMPZ-AAEUAGOBSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 140777058) is [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is C[C@]1(O)C[C@H](Cc2ccc(Cl)cc2)N(OC(=O)C(F)(F)F)C1.
What is the InChIKey of [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is BETNUEUBNHDMPZ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H15ClF3NO3/c1-13(21)7-11(6-9-2-4-10(15)5-3-9)19(8-13)22-12(20)14(16,17)18/h2-5,11,21H,6-8H2,1H3/t11-,13-/m0/s1.
What are the key properties of [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 337.73 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140777058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).