tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate

C13H20F3NO4 — CID 114451446

IUPACtert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CC(O)C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,3)21-11(20)17-5-4-9(18)8(7-17)6-10(19)13(14,15)16/h8,10,19H,4-7H2,1-3H3
InChIKeySQILEFIGMLJZPA-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate

tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate (PubChem CID 114451446) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate
PubChem CID114451446
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(CC(O)C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,3)21-11(20)17-5-4-9(18)8(7-17)6-10(19)13(14,15)16/h8,10,19H,4-7H2,1-3H3
InChIKeySQILEFIGMLJZPA-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-((Tert-butoxy)carbonyl)piperidin-3-yl)-2,2-difluoroacetic acid
CID 105521267
Ethyl 3-(1-(t-butoxycarbonyl)-piperidin-4-yl)-3-hydroxy-2,2-difluoropropionate
CID 21180610
2-(1-(Tert-butoxycarbonyl)-4,4-difluoropiperidin-3-yl)acetic acid
CID 84811549
tert-Butyl 4,4-difluoro-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131997137
tert-butyl (3R)-4,4-difluoro-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 175774679
t-Butyl 3-(4-hydroxybutyl)-4-oxopiperidine-1-carboxylate
CID 114451429
Tert-butyl 3-(3-hydroxypropyl)-4-oxopiperidine-1-carboxylate
CID 114451447
Tert-butyl 4-(4,4,4-trifluoro-3-hydroxybutyl)piperidine-1-carboxylate
CID 49761143
Tert-butyl 3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate
CID 49761161
2-[(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 99770757
2-[(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 99770758
Tert-butyl 4-oxo-3-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
CID 104928364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate (CID 114451446) is tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(CC(O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate?
The InChIKey is SQILEFIGMLJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-12(2,3)21-11(20)17-5-4-9(18)8(7-17)6-10(19)13(14,15)16/h8,10,19H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate?
tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-1-carboxylate is sourced from PubChem (CID 114451446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).