methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate

C17H18F3N3O4 — CID 69037198

IUPACmethyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCCN(C(=O)N1CCC(O)C1C(=O)OC)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4/c1-3-22(11-5-4-10(9-21)12(8-11)17(18,19)20)16(26)23-7-6-13(24)14(23)15(25)27-2/h4-5,8,13-14,24H,3,6-7H2,1-2H3
InChIKeyAGEMNXQJYLPKQV-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.13
Rot. Bonds3

About methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate

methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 69037198) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate
PubChem CID69037198
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Namemethyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCCN(C(=O)N1CCC(O)C1C(=O)OC)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O4/c1-3-22(11-5-4-10(9-21)12(8-11)17(18,19)20)16(26)23-7-6-13(24)14(23)15(25)27-2/h4-5,8,13-14,24H,3,6-7H2,1-2H3
InChIKeyAGEMNXQJYLPKQV-UHFFFAOYSA-N
XLogP2.13
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate (CID 69037198) is methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate is CCN(C(=O)N1CCC(O)C1C(=O)OC)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is AGEMNXQJYLPKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-3-22(11-5-4-10(9-21)12(8-11)17(18,19)20)16(26)23-7-6-13(24)14(23)15(25)27-2/h4-5,8,13-14,24H,3,6-7H2,1-2H3.
What are the key properties of methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 69037198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).