methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C18H21F3N2O3 — CID 94068657

IUPACmethyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(C(F)(F)F)ccc2N2CCCCC2)C1
InChIInChI=1S/C18H21F3N2O3/c1-26-17(25)12-9-16(24)23(11-12)15-10-13(18(19,20)21)5-6-14(15)22-7-3-2-4-8-22/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1
InChIKeyZRODHYPRTWSJFG-GFCCVEGCSA-N
MW370.37 g/mol
LogP3.22
Rot. Bonds3

About methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 94068657) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID94068657
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Namemethyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)N(c2cc(C(F)(F)F)ccc2N2CCCCC2)C1
InChIInChI=1S/C18H21F3N2O3/c1-26-17(25)12-9-16(24)23(11-12)15-10-13(18(19,20)21)5-6-14(15)22-7-3-2-4-8-22/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1
InChIKeyZRODHYPRTWSJFG-GFCCVEGCSA-N
XLogP3.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879666
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
(3S)-1-(2-methoxyphenyl)-5-oxo-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 25332412
1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690850
methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate
CID 168693771
methyl 1-[3-bromo-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168695124
methyl 1-(5-methoxy-2-pyrrol-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693437
methyl 5-oxo-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxylate
CID 168695126
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 94068657) is methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CC(=O)N(c2cc(C(F)(F)F)ccc2N2CCCCC2)C1.
What is the InChIKey of methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is ZRODHYPRTWSJFG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-26-17(25)12-9-16(24)23(11-12)15-10-13(18(19,20)21)5-6-14(15)22-7-3-2-4-8-22/h5-6,10,12H,2-4,7-9,11H2,1H3/t12-/m1/s1.
What are the key properties of methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-oxo-1-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 94068657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).