1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate

C13H20F3NO3 — CID 71987388

IUPAC1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate
SMILESCC(C)C(=O)N1CCC(C(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c1-8(2)11(18)17-6-4-10(5-7-17)12(19)20-9(3)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyQQSGNICOFFOAHC-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.38
Rot. Bonds3

About 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate

1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate (PubChem CID 71987388) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate
PubChem CID71987388
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate
SMILESCC(C)C(=O)N1CCC(C(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO3/c1-8(2)11(18)17-6-4-10(5-7-17)12(19)20-9(3)13(14,15)16/h8-10H,4-7H2,1-3H3
InChIKeyQQSGNICOFFOAHC-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Tert-butyl 4-ethyl piperidine-1,4-dicarboxylate
CID 2758812
Ethyl 1-acetylpiperidine-4-carboxylate
CID 690430
Ethyl 1-(3-methylbutanoyl)piperidine-4-carboxylate
CID 670003
4-Ethyl 1-methyl piperidine-1,4-dicarboxylate
CID 16641058
Butan-2-yl 1-(2,2,2-trifluoroacetyl)piperidine-4-carboxylate
CID 601868
Methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
1-[4-[(Acetyloxy)methyl]-4-fluoro-1-piperidinyl]ethanone
CID 126741612
Isonipecotic acid, N-isobutoxycarbonyl-, ethyl ester
CID 21470003
Piperidine-1,4-dicarboxylic acid diethyl ester
CID 23084679
Isonipecotic acid, n-butoxycarbonyl-, ethyl ester
CID 68328252
Isonipecotic acid, n-butoxycarbonyl-, butyl ester
CID 68735722
Isonipecotic acid, N-ethoxycarbonyl-, butyl ester
CID 91728455

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate (CID 71987388) is 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate is CC(C)C(=O)N1CCC(C(=O)OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate?
The InChIKey is QQSGNICOFFOAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-8(2)11(18)17-6-4-10(5-7-17)12(19)20-9(3)13(14,15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(2-methylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 71987388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).