1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H22N2O5S — CID 81369622

IUPAC1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)NCC2(C(=O)O)CCC2)C1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-7-2-4-10(8-15)11(16)14-9-13(12(17)18)5-3-6-13/h10H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyGXVUONTZSZFOTA-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.03
Rot. Bonds5

About 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81369622) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81369622
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)NCC2(C(=O)O)CCC2)C1
InChIInChI=1S/C13H22N2O5S/c1-21(19,20)15-7-2-4-10(8-15)11(16)14-9-13(12(17)18)5-3-6-13/h10H,2-9H2,1H3,(H,14,16)(H,17,18)
InChIKeyGXVUONTZSZFOTA-UHFFFAOYSA-N
XLogP0.03
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 115362212
1-[[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362844
2-methyl-3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoic acid
CID 55105113
N-(3-methylbutyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 3261210
N-[(2R)-2-hydroxypropyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 83031962
(3R)-1-methylsulfonyl-N-prop-2-enylpiperidine-3-carboxamide
CID 7030681
5-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 62032860
N-(2-methoxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 2992280
N-(2-cyclopropyl-2-hydroxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 55171583
N-(2,2-difluoro-3-hydroxypropyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 104858019
methyl 3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]propanoate
CID 60729585
1-[(cyclohexanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 69400249

Frequently Asked Questions

What is the IUPAC name of 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81369622) is 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is CS(=O)(=O)N1CCCC(C(=O)NCC2(C(=O)O)CCC2)C1.
What is the InChIKey of 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GXVUONTZSZFOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-21(19,20)15-7-2-4-10(8-15)11(16)14-9-13(12(17)18)5-3-6-13/h10H,2-9H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81369622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).