tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate

C16H30N2O2S — CID 80583721

IUPACtert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCC2CCCS2)CC1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-13-8-6-12(7-9-13)17-11-14-5-4-10-21-14/h12-14,17H,4-11H2,1-3H3,(H,18,19)
InChIKeyOPTSOPUUYSGVGT-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate

tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate (PubChem CID 80583721) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate
PubChem CID80583721
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NCC2CCCS2)CC1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-13-8-6-12(7-9-13)17-11-14-5-4-10-21-14/h12-14,17H,4-11H2,1-3H3,(H,18,19)
InChIKeyOPTSOPUUYSGVGT-UHFFFAOYSA-N
XLogP3.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-(thiolan-2-ylmethylamino)cyclopentyl]carbamate
CID 80584361
tert-butyl N-[[(2R)-thian-2-yl]methyl]carbamate
CID 97052799
tert-butyl N-[4-[(2-hydroxycyclopentyl)methylamino]cyclohexyl]carbamate
CID 103715573
tert-butyl N-[4-(piperidin-3-ylmethylamino)cyclohexyl]carbamate
CID 107241698
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
tert-butyl N-[3-(cyclohexylmethylamino)cyclopentyl]carbamate
CID 79461727
tert-butyl N-[4-(3-hydroxypropylamino)cyclohexyl]carbamate
CID 79113499
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
tert-butyl N-[4-(2-ethylbutylamino)cyclohexyl]carbamate
CID 115756939
tert-butyl N-[4-[(1-methylcyclopropyl)methylamino]cyclohexyl]carbamate
CID 103948953
tert-butyl N-[4-(3-aminopropylamino)cyclohexyl]carbamate
CID 79113684
tert-butyl N-[4-[(1-methylcyclohexyl)methylamino]cyclohexyl]carbamate
CID 103949089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate (CID 80583721) is tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NCC2CCCS2)CC1.
What is the InChIKey of tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate?
The InChIKey is OPTSOPUUYSGVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-13-8-6-12(7-9-13)17-11-14-5-4-10-21-14/h12-14,17H,4-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate?
tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate has a molecular weight of 314.50 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(thiolan-2-ylmethylamino)cyclohexyl]carbamate is sourced from PubChem (CID 80583721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).