tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate

C16H22F2N2O3 — CID 170791719

IUPACtert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn(C2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)19-12-5-4-10-20(13(12)21)11-6-8-16(17,18)9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)
InChIKeyTUEXYTWLPRXFPK-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate

tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate (PubChem CID 170791719) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate
PubChem CID170791719
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nametert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccn(C2CCC(F)(F)CC2)c1=O
InChIInChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)19-12-5-4-10-20(13(12)21)11-6-8-16(17,18)9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,19,22)
InChIKeyTUEXYTWLPRXFPK-UHFFFAOYSA-N
XLogP3.95
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate (CID 170791719) is tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccn(C2CCC(F)(F)CC2)c1=O.
What is the InChIKey of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate?
The InChIKey is TUEXYTWLPRXFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-15(2,3)23-14(22)19-12-5-4-10-20(13(12)21)11-6-8-16(17,18)9-7-11/h4-5,10-11H,6-9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate?
tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate has a molecular weight of 328.36 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,4-difluorocyclohexyl)-2-oxo-3-pyridinyl]carbamate is sourced from PubChem (CID 170791719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).