2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone

C13H26N2O2S — CID 114236320

IUPAC2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone
SMILESCOC(C)(C)C(N)CSCC(=O)N1CCCCC1
InChIInChI=1S/C13H26N2O2S/c1-13(2,17-3)11(14)9-18-10-12(16)15-7-5-4-6-8-15/h11H,4-10,14H2,1-3H3
InChIKeyUYYMOPCMOAYPOC-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.48
Rot. Bonds6

About 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone

2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 114236320) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID114236320
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone
SMILESCOC(C)(C)C(N)CSCC(=O)N1CCCCC1
InChIInChI=1S/C13H26N2O2S/c1-13(2,17-3)11(14)9-18-10-12(16)15-7-5-4-6-8-15/h11H,4-10,14H2,1-3H3
InChIKeyUYYMOPCMOAYPOC-UHFFFAOYSA-N
XLogP1.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682454
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817
2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66227467
methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
CID 114235832
2-(2-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66221215
N-(2-amino-2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide;hydrochloride
CID 119630529
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66105998
2-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpropanoic acid
CID 79015410
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone (CID 114236320) is 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone is COC(C)(C)C(N)CSCC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is UYYMOPCMOAYPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-13(2,17-3)11(14)9-18-10-12(16)15-7-5-4-6-8-15/h11H,4-10,14H2,1-3H3.
What are the key properties of 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone?
2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 274.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methoxy-3-methylbutyl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 114236320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).