methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C14H14F3NO3 — CID 531492

IUPACmethyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c1-21-13(20)11-6-3-7-18(11)12(19)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3
InChIKeyMSGPECJKIWFUQD-UHFFFAOYSA-N
MW301.26 g/mol
LogP2.48
Rot. Bonds2

About methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 531492) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID531492
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H14F3NO3/c1-21-13(20)11-6-3-7-18(11)12(19)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3
InChIKeyMSGPECJKIWFUQD-UHFFFAOYSA-N
XLogP2.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 531492) is methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is MSGPECJKIWFUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-21-13(20)11-6-3-7-18(11)12(19)9-4-2-5-10(8-9)14(15,16)17/h2,4-5,8,11H,3,6-7H2,1H3.
What are the key properties of methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 301.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 531492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).