tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate

C18H33F2N3O2 — CID 163644654

IUPACtert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
SMILESCC(C)N1CCN(C2CCCC(F)(F)[C@@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33F2N3O2/c1-13(2)22-9-11-23(12-10-22)14-7-6-8-18(19,20)15(14)21-16(24)25-17(3,4)5/h13-15H,6-12H2,1-5H3,(H,21,24)/t14?,15-/m1/s1
InChIKeyVOTQBSFPBWFLGG-YSSOQSIOSA-N
MW361.48 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate

tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate (PubChem CID 163644654) has the molecular formula C18H33F2N3O2 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
PubChem CID163644654
Molecular FormulaC18H33F2N3O2
Molecular Weight361.48 g/mol
Exact Mass361.25
IUPAC Nametert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate
SMILESCC(C)N1CCN(C2CCCC(F)(F)[C@@H]2NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H33F2N3O2/c1-13(2)22-9-11-23(12-10-22)14-7-6-8-18(19,20)15(14)21-16(24)25-17(3,4)5/h13-15H,6-12H2,1-5H3,(H,21,24)/t14?,15-/m1/s1
InChIKeyVOTQBSFPBWFLGG-YSSOQSIOSA-N
XLogP3.09
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate (CID 163644654) is tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate is CC(C)N1CCN(C2CCCC(F)(F)[C@@H]2NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
The InChIKey is VOTQBSFPBWFLGG-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H33F2N3O2/c1-13(2)22-9-11-23(12-10-22)14-7-6-8-18(19,20)15(14)21-16(24)25-17(3,4)5/h13-15H,6-12H2,1-5H3,(H,21,24)/t14?,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate?
tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate has a molecular weight of 361.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2,2-difluoro-6-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]carbamate is sourced from PubChem (CID 163644654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).