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

C16H30N2O2S — CID 103783515

IUPACtert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
SMILESCSC1CCCCC1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-10-9-12(11-18)17-13-7-5-6-8-14(13)21-4/h12-14,17H,5-11H2,1-4H3
InChIKeyBZFOSCXXZBLUFS-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.26
Rot. Bonds3

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

tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate (PubChem CID 103783515) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
PubChem CID103783515
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Nametert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate
SMILESCSC1CCCCC1NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-10-9-12(11-18)17-13-7-5-6-8-14(13)21-4/h12-14,17H,5-11H2,1-4H3
InChIKeyBZFOSCXXZBLUFS-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-methylsulfanylcyclopentyl)amino]piperidine-1-carboxylate
CID 103948538
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate
CID 103788176
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-[(2-ethylcyclopentyl)amino]pyrrolidine-1-carboxylate
CID 103783533
tert-butyl 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)pyrrolidine-1-carboxylate
CID 103820870
tert-butyl N-[4-[(2-methylsulfanylcyclohexyl)amino]cyclohexyl]carbamate
CID 103785659
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
tert-butyl 4-[[(1R,2R)-2-aminocyclohexyl]amino]piperidine-1-carboxylate
CID 59991040
tert-butyl 3-[(2-methylthiolan-3-yl)amino]pyrrolidine-1-carboxylate
CID 102672017
tert-butyl 3-[(3-methylcyclobutyl)amino]pyrrolidine-1-carboxylate
CID 115735709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate (CID 103783515) is tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate is CSC1CCCCC1NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BZFOSCXXZBLUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-16(2,3)20-15(19)18-10-9-12(11-18)17-13-7-5-6-8-14(13)21-4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 314.50 g/mol, XLogP of 3.26, 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]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103783515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).