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Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate

C16H28F2N2O3 — CID 134519750

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C(F)(F)[C@@H](C)C1
InChIInChI=1S/C16H28F2N2O3/c1-7-12(19-14(22)23-15(4,5)6)13(21)20-8-10(2)16(17,18)11(3)9-20/h10-12H,7-9H2,1-6H3,(H,19,22)/t10-,11+,12?
InChIKeySUMTYLLKKQKBSK-FOSCPWQOSA-N
MW334.41 g/mol
LogP3.04
Rot. Bonds3

About Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate

Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 134519750) has the molecular formula C16H28F2N2O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID134519750
Molecular FormulaC16H28F2N2O3
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Nametert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C(F)(F)[C@@H](C)C1
InChIInChI=1S/C16H28F2N2O3/c1-7-12(19-14(22)23-15(4,5)6)13(21)20-8-10(2)16(17,18)11(3)9-20/h10-12H,7-9H2,1-6H3,(H,19,22)/t10-,11+,12?
InChIKeySUMTYLLKKQKBSK-FOSCPWQOSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 134519750) is tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C(F)(F)[C@@H](C)C1.
What is the InChIKey of Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is SUMTYLLKKQKBSK-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H28F2N2O3/c1-7-12(19-14(22)23-15(4,5)6)13(21)20-8-10(2)16(17,18)11(3)9-20/h10-12H,7-9H2,1-6H3,(H,19,22)/t10-,11+,12?.
What are the key properties of Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate?
Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 334.41 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[1-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134519750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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