tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate

C15H28N2O3S — CID 115636066

IUPACtert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
SMILESCSCC(C)NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O3S/c1-11(10-21-5)16-13(18)12-7-6-8-17(9-12)14(19)20-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,18)
InChIKeyITKGNONBIWZXMQ-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate

tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 115636066) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID115636066
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
SMILESCSCC(C)NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N2O3S/c1-11(10-21-5)16-13(18)12-7-6-8-17(9-12)14(19)20-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,18)
InChIKeyITKGNONBIWZXMQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]butanoic acid
CID 84551294
tert-butyl 3-(3-methylbutylcarbamoyl)piperidine-1-carboxylate
CID 43176192
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl 3-[3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 20614161
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
(3S)-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 104863169
tert-butyl (3S)-3-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]piperidine-1-carboxylate
CID 124750324
tert-butyl 3-[(4-methylpiperazin-1-yl)carbamoyl]piperidine-1-carboxylate
CID 84556160
tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-[1-(1-ethylsulfanylpropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 103948614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate (CID 115636066) is tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate is CSCC(C)NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is ITKGNONBIWZXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-11(10-21-5)16-13(18)12-7-6-8-17(9-12)14(19)20-15(2,3)4/h11-12H,6-10H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate?
tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 316.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 115636066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).