2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid

C13H24N2O5S — CID 119171791

IUPAC2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O5S/c1-3-4-9-21(19,20)15-7-5-11(6-8-15)13(18)14(2)10-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyYOFSZEGCHRWXCV-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.37
Rot. Bonds7

About 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid

2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid (PubChem CID 119171791) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid
PubChem CID119171791
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O5S/c1-3-4-9-21(19,20)15-7-5-11(6-8-15)13(18)14(2)10-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyYOFSZEGCHRWXCV-UHFFFAOYSA-N
XLogP0.37
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butylsulfonyl-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 55767227
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
N,N-diethyl-1-propylsulfonylpiperidine-4-carboxamide
CID 86865848
1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122068573
2-[(1-ethylsulfonylpiperidine-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119192749
1-(1-butylsulfonylpiperidine-4-carbonyl)piperidine-2-carboxylic acid
CID 75428768
1-butylsulfonyl-N-cyclopropyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 55980735
N-(1-butylsulfonylpiperidin-4-yl)cyclopropanecarboxamide
CID 110823079
N-benzyl-1-ethylsulfonyl-N-methylpiperidine-4-carboxamide
CID 17027116
2-[(1-ethylsulfonylpiperidine-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79262829
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
2-[methyl-[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]acetic acid
CID 119136399

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid (CID 119171791) is 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid is CCCCS(=O)(=O)N1CCC(C(=O)N(C)CC(=O)O)CC1.
What is the InChIKey of 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid?
The InChIKey is YOFSZEGCHRWXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-3-4-9-21(19,20)15-7-5-11(6-8-15)13(18)14(2)10-12(16)17/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid?
2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid has a molecular weight of 320.41 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butylsulfonylpiperidine-4-carbonyl)-methylamino]acetic acid is sourced from PubChem (CID 119171791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).