methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate

C14H16F3NO2 — CID 58884968

IUPACmethyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H16F3NO2/c1-20-12(19)13(14(15,16)17)7-8-18(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyJOBKOZLEEYGNFR-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.61
Rot. Bonds3

About methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 58884968) has the molecular formula C14H16F3NO2 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID58884968
Molecular FormulaC14H16F3NO2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Namemethyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H16F3NO2/c1-20-12(19)13(14(15,16)17)7-8-18(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyJOBKOZLEEYGNFR-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 58884968) is methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is JOBKOZLEEYGNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO2/c1-20-12(19)13(14(15,16)17)7-8-18(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58884968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).