[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate

C14H11F6NO3 — CID 99581985

IUPAC[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C1C[C@H](COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C14H11F6NO3/c15-13(16,17)9-2-8(3-10(4-9)14(18,19)20)12(23)24-6-7-1-11(22)21-5-7/h2-4,7H,1,5-6H2,(H,21,22)/t7-/m0/s1
InChIKeyCVFWLBQXRUZBSW-ZETCQYMHSA-N
MW355.23 g/mol
LogP3.02
Rot. Bonds3

About [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate

[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 99581985) has the molecular formula C14H11F6NO3 and a molecular weight of 355.23 g/mol. Its IUPAC name is [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID99581985
Molecular FormulaC14H11F6NO3
Molecular Weight355.23 g/mol
Exact Mass355.06
IUPAC Name[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C1C[C@H](COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1
InChIInChI=1S/C14H11F6NO3/c15-13(16,17)9-2-8(3-10(4-9)14(18,19)20)12(23)24-6-7-1-11(22)21-5-7/h2-4,7H,1,5-6H2,(H,21,22)/t7-/m0/s1
InChIKeyCVFWLBQXRUZBSW-ZETCQYMHSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate (CID 99581985) is [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate is O=C1C[C@H](COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1.
What is the InChIKey of [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is CVFWLBQXRUZBSW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H11F6NO3/c15-13(16,17)9-2-8(3-10(4-9)14(18,19)20)12(23)24-6-7-1-11(22)21-5-7/h2-4,7H,1,5-6H2,(H,21,22)/t7-/m0/s1.
What are the key properties of [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate?
[(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 355.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-oxopyrrolidin-3-yl]methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 99581985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).