N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide

C13H26N2O3S — CID 111432818

IUPACN-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCC(C)(C)S(=O)CCNC(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)19(18)8-6-14-12(17)15-7-4-5-11(9-15)10-16/h11,16H,4-10H2,1-3H3,(H,14,17)
InChIKeyMSQBRZJYKZJEDP-UHFFFAOYSA-N
MW290.43 g/mol
LogP0.95
Rot. Bonds4

About N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide

N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide (PubChem CID 111432818) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
PubChem CID111432818
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC NameN-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
SMILESCC(C)(C)S(=O)CCNC(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H26N2O3S/c1-13(2,3)19(18)8-6-14-12(17)15-7-4-5-11(9-15)10-16/h11,16H,4-10H2,1-3H3,(H,14,17)
InChIKeyMSQBRZJYKZJEDP-UHFFFAOYSA-N
XLogP0.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-tert-butylsulfinylethyl)-3-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 122137381
N-(2-tert-butylsulfinylethyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111459110
(3R)-3-(hydroxymethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
CID 99773486
(3R)-N-[2-[(S)-tert-butylsulfinyl]ethyl]-1-(cyclopropanecarbonyl)piperidine-3-carboxamide
CID 95623392
N-[2-(4-ethylphenyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111435204
N-[(4-tert-butylphenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110910288
N-[2-[(S)-tert-butylsulfinyl]ethyl]morpholine-4-carboxamide
CID 96502385
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161
(3R)-3-(hydroxymethyl)-N-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]piperidine-1-carboxamide
CID 99970481
(3S)-N-[2-(1-adamantyl)ethyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96543595
(3S,4S)-1-(2-tert-butylsulfinylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122002596
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
The IUPAC name of N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide (CID 111432818) is N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
The canonical SMILES for N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide is CC(C)(C)S(=O)CCNC(=O)N1CCCC(CO)C1.
What is the InChIKey of N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
The InChIKey is MSQBRZJYKZJEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(2,3)19(18)8-6-14-12(17)15-7-4-5-11(9-15)10-16/h11,16H,4-10H2,1-3H3,(H,14,17).
What are the key properties of N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide?
N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylsulfinylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide is sourced from PubChem (CID 111432818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).