methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate

C12H22N2O6S — CID 103879591

IUPACmethyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate
SMILESCCS(=O)(=O)N1CCC(C(=O)NCC(O)C(=O)OC)CC1
InChIInChI=1S/C12H22N2O6S/c1-3-21(18,19)14-6-4-9(5-7-14)11(16)13-8-10(15)12(17)20-2/h9-10,15H,3-8H2,1-2H3,(H,13,16)
InChIKeyULOJQOAUXFREGP-UHFFFAOYSA-N
MW322.38 g/mol
LogP-1.30
Rot. Bonds6

About methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate

methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate (PubChem CID 103879591) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate
PubChem CID103879591
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Namemethyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate
SMILESCCS(=O)(=O)N1CCC(C(=O)NCC(O)C(=O)OC)CC1
InChIInChI=1S/C12H22N2O6S/c1-3-21(18,19)14-6-4-9(5-7-14)11(16)13-8-10(15)12(17)20-2/h9-10,15H,3-8H2,1-2H3,(H,13,16)
InChIKeyULOJQOAUXFREGP-UHFFFAOYSA-N
XLogP-1.30
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]acetate
CID 43407010
methyl 3-[(4-tert-butylcyclohexanecarbonyl)amino]-2-hydroxypropanoate
CID 103958175
1-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]piperidine-4-carboxylic acid
CID 107216371
3-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107214937
methyl 3-[(1-acetylpiperidine-3-carbonyl)amino]-2-hydroxypropanoate
CID 103958143
1-ethylsulfonyl-N-heptylpiperidine-4-carboxamide
CID 174300935
2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethyl-dimethylazanium
CID 3636219
3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81369311
N-[(2R)-2-benzylbutyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95554605
2-methoxy-3-[(1-methylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 106107966
5-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]pentanoic acid
CID 62032483
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate (CID 103879591) is methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate is CCS(=O)(=O)N1CCC(C(=O)NCC(O)C(=O)OC)CC1.
What is the InChIKey of methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate?
The InChIKey is ULOJQOAUXFREGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-3-21(18,19)14-6-4-9(5-7-14)11(16)13-8-10(15)12(17)20-2/h9-10,15H,3-8H2,1-2H3,(H,13,16).
What are the key properties of methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate?
methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate has a molecular weight of 322.38 g/mol, XLogP of -1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 103879591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).