ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate

C17H21F3N4O4 — CID 175268525

IUPACethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncc(C(F)(F)F)c(N3CC[C@@H](O)C3=O)n2)C1
InChIInChI=1S/C17H21F3N4O4/c1-2-28-15(27)10-4-3-6-23(9-10)16-21-8-11(17(18,19)20)13(22-16)24-7-5-12(25)14(24)26/h8,10,12,25H,2-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyIDVHAFFKCLDSRT-TVKKRMFBSA-N
MW402.37 g/mol
LogP1.37
Rot. Bonds4

About ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate

ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (PubChem CID 175268525) has the molecular formula C17H21F3N4O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
PubChem CID175268525
Molecular FormulaC17H21F3N4O4
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Nameethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2ncc(C(F)(F)F)c(N3CC[C@@H](O)C3=O)n2)C1
InChIInChI=1S/C17H21F3N4O4/c1-2-28-15(27)10-4-3-6-23(9-10)16-21-8-11(17(18,19)20)13(22-16)24-7-5-12(25)14(24)26/h8,10,12,25H,2-7,9H2,1H3/t10?,12-/m1/s1
InChIKeyIDVHAFFKCLDSRT-TVKKRMFBSA-N
XLogP1.37
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
ethyl 1-[4-amino-5-(benzenesulfonyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 50840655
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989
ethyl 1-(1,2,4-benzotriazin-3-yl)piperidine-3-carboxylate
CID 103204945
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
ethyl (3R)-1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 92899200
ethyl 1-[4-amino-5-(3,4-dimethylphenyl)sulfonylpyrimidin-2-yl]piperidine-3-carboxylate
CID 50840466
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl (3R)-1-(4-pyridin-3-ylpyrimidin-2-yl)piperidine-3-carboxylate
CID 97451731

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate (CID 175268525) is ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncc(C(F)(F)F)c(N3CC[C@@H](O)C3=O)n2)C1.
What is the InChIKey of ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
The InChIKey is IDVHAFFKCLDSRT-TVKKRMFBSA-N. The full InChI is InChI=1S/C17H21F3N4O4/c1-2-28-15(27)10-4-3-6-23(9-10)16-21-8-11(17(18,19)20)13(22-16)24-7-5-12(25)14(24)26/h8,10,12,25H,2-7,9H2,1H3/t10?,12-/m1/s1.
What are the key properties of ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate?
ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 175268525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).