tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate

C16H32N2O3S — CID 104866904

IUPACtert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate
SMILESCC(CCS(C)=O)NC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O3S/c1-12(9-10-22(5)20)17-13-7-6-8-14(11-13)18-15(19)21-16(2,3)4/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyMYDOBCRAIVWNAM-UHFFFAOYSA-N
MW332.51 g/mol
LogP2.57
Rot. Bonds6

About tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate

tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate (PubChem CID 104866904) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate
PubChem CID104866904
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate
SMILESCC(CCS(C)=O)NC1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H32N2O3S/c1-12(9-10-22(5)20)17-13-7-6-8-14(11-13)18-15(19)21-16(2,3)4/h12-14,17H,6-11H2,1-5H3,(H,18,19)
InChIKeyMYDOBCRAIVWNAM-UHFFFAOYSA-N
XLogP2.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate (CID 104866904) is tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate is CC(CCS(C)=O)NC1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate?
The InChIKey is MYDOBCRAIVWNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-12(9-10-22(5)20)17-13-7-6-8-14(11-13)18-15(19)21-16(2,3)4/h12-14,17H,6-11H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate?
tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate has a molecular weight of 332.51 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methylsulfinylbutan-2-ylamino)cyclohexyl]carbamate is sourced from PubChem (CID 104866904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).