tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate

C16H26F2N2O4 — CID 136542993

IUPACtert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1(F)F)C1CCOC1
InChIInChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-7-5-12(16(17,18)10-20)13(21)19(4)11-6-8-23-9-11/h11-12H,5-10H2,1-4H3
InChIKeyPYHBDGGJAUCKCM-UHFFFAOYSA-N
MW348.39 g/mol
LogP2.13
Rot. Bonds2

About tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 136542993) has the molecular formula C16H26F2N2O4 and a molecular weight of 348.39 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID136542993
Molecular FormulaC16H26F2N2O4
Molecular Weight348.39 g/mol
Exact Mass348.19
IUPAC Nametert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate
SMILESCN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1(F)F)C1CCOC1
InChIInChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-7-5-12(16(17,18)10-20)13(21)19(4)11-6-8-23-9-11/h11-12H,5-10H2,1-4H3
InChIKeyPYHBDGGJAUCKCM-UHFFFAOYSA-N
XLogP2.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
CID 137372039
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 4-[cyclopropanecarbonyl(methyl)amino]piperidine-1-carboxylate
CID 154576447
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 2-[[methyl(oxolan-3-yl)amino]methyl]azetidine-1-carboxylate
CID 68792309
tert-butyl 3-oxa-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 91576218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate (CID 136542993) is tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate is CN(C(=O)C1CCN(C(=O)OC(C)(C)C)CC1(F)F)C1CCOC1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is PYHBDGGJAUCKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O4/c1-15(2,3)24-14(22)20-7-5-12(16(17,18)10-20)13(21)19(4)11-6-8-23-9-11/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 136542993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).