tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate

C15H28N2O2S — CID 103788176

IUPACtert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate
SMILESCSC1CCCCC1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O2S/c1-15(2,3)19-14(18)17-9-11(10-17)16-12-7-5-6-8-13(12)20-4/h11-13,16H,5-10H2,1-4H3
InChIKeyYPXKKEGGNXKPSG-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate

tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate (PubChem CID 103788176) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate
PubChem CID103788176
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Nametert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate
SMILESCSC1CCCCC1NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O2S/c1-15(2,3)19-14(18)17-9-11(10-17)16-12-7-5-6-8-13(12)20-4/h11-13,16H,5-10H2,1-4H3
InChIKeyYPXKKEGGNXKPSG-UHFFFAOYSA-N
XLogP2.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
CID 103783515
tert-butyl 3-[(2-methylsulfanylcyclopentyl)amino]piperidine-1-carboxylate
CID 103948538
tert-butyl N-[4-[(2-methylsulfanylcyclohexyl)amino]cyclohexyl]carbamate
CID 103785659
tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl 3-(1-azabicyclo[3.2.1]octan-4-ylamino)azetidine-1-carboxylate
CID 107234129
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl 3-[[2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 84598727
tert-butyl (3S)-3-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 129432896
tert-butyl 3-[[(3S)-pyrrolidin-3-yl]amino]azetidine-1-carboxylate
CID 67289806
tert-butyl 3-[(4-propan-2-ylcyclohexyl)amino]azetidine-1-carboxylate
CID 107241780
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate (CID 103788176) is tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate is CSC1CCCCC1NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate?
The InChIKey is YPXKKEGGNXKPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-15(2,3)19-14(18)17-9-11(10-17)16-12-7-5-6-8-13(12)20-4/h11-13,16H,5-10H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate has a molecular weight of 300.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 103788176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).