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

C17H18F3N3O4 — CID 69037197

IUPACmethyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCCc1c(NC(=O)N2CCC(O)C2C(=O)OC)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C17H18F3N3O4/c1-3-10-11(5-4-9(8-21)13(10)17(18,19)20)22-16(26)23-7-6-12(24)14(23)15(25)27-2/h4-5,12,14,24H,3,6-7H2,1-2H3,(H,22,26)
InChIKeyXFIGSUXZWFIIHK-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.28
Rot. Bonds3

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

methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 69037197) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
PubChem CID69037197
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Namemethyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCCc1c(NC(=O)N2CCC(O)C2C(=O)OC)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C17H18F3N3O4/c1-3-10-11(5-4-9(8-21)13(10)17(18,19)20)22-16(26)23-7-6-12(24)14(23)15(25)27-2/h4-5,12,14,24H,3,6-7H2,1-2H3,(H,22,26)
InChIKeyXFIGSUXZWFIIHK-UHFFFAOYSA-N
XLogP2.28
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-hydroxy-1-{[3-(trifluoromethyl)anilino]carbonyl}-2-pyrrolidinecarboxylate
CID 2783038
(2S,3R)-1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 57980193
(2r,3s)-2-(4-Cyano-2-methyl-3-(trifluoromethyl)phenylamino)-3-hydroxybutanoic acid
CID 66980937
methyl (2R,3S)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
CID 66980953
Methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
CID 66980954
methyl (4R,5S)-3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 66980984
Methyl 3-[4-cyano-2-methyl-3-(trifluoromethyl)phenyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 66980986
(2R,3R)-2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
CID 67006789
Methyl 1-[[4-cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 69037198
1-[[4-Cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 69037886
1-[[4-Cyano-3-(trifluoromethyl)phenyl]-ethylcarbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 69037889
2-[4-Cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoic acid
CID 77165974

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate (CID 69037197) is methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate is CCc1c(NC(=O)N2CCC(O)C2C(=O)OC)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is XFIGSUXZWFIIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-3-10-11(5-4-9(8-21)13(10)17(18,19)20)22-16(26)23-7-6-12(24)14(23)15(25)27-2/h4-5,12,14,24H,3,6-7H2,1-2H3,(H,22,26).
What are the key properties of methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 69037197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).