methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate

C17H19F3N2O4 — CID 42304554

IUPACmethyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
SMILESCOC(=O)CCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2O4/c1-26-16(25)7-6-14(23)21-12-8-15(24)22(10-12)9-11-4-2-3-5-13(11)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyYQBMIMJXZRBMAJ-LBPRGKRZSA-N
MW372.34 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate

methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate (PubChem CID 42304554) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
PubChem CID42304554
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Namemethyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
SMILESCOC(=O)CCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C17H19F3N2O4/c1-26-16(25)7-6-14(23)21-12-8-15(24)22(10-12)9-11-4-2-3-5-13(11)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyYQBMIMJXZRBMAJ-LBPRGKRZSA-N
XLogP1.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate with MolForge

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Related Compounds

3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
CID 42511312
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 56913627
1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
CID 45238724
methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
CID 99785020
1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 166031134
2-methyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 42147175
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587
5-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-imidazole-4-carboxamide
CID 95711175
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 56908965
N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propane-1-sulfonamide
CID 45201917
N-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 45222736

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate (CID 42304554) is methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate is COC(=O)CCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate?
The InChIKey is YQBMIMJXZRBMAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-26-16(25)7-6-14(23)21-12-8-15(24)22(10-12)9-11-4-2-3-5-13(11)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate?
methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate has a molecular weight of 372.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate is sourced from PubChem (CID 42304554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).