2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid

C12H20N2O5S — CID 120977509

IUPAC2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)C2CCC2C(=O)O)CCN1S(C)(=O)=O
InChIInChI=1S/C12H20N2O5S/c1-8-7-13(5-6-14(8)20(2,18)19)11(15)9-3-4-10(9)12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)/t8-,9?,10?/m0/s1
InChIKeyCBYAJDVMIOIKNU-IDKOKCKLSA-N
MW304.37 g/mol
LogP-0.41
Rot. Bonds3

About 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120977509) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120977509
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)C2CCC2C(=O)O)CCN1S(C)(=O)=O
InChIInChI=1S/C12H20N2O5S/c1-8-7-13(5-6-14(8)20(2,18)19)11(15)9-3-4-10(9)12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)/t8-,9?,10?/m0/s1
InChIKeyCBYAJDVMIOIKNU-IDKOKCKLSA-N
XLogP-0.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylsulfonylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 60953415
[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 124694570
[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]-(oxan-2-yl)methanone
CID 146075874
cis-(1S,2R)-2-(3,4-dimethylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092330
4-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]benzoic acid
CID 120552705
(2R)-2-amino-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 120874133
(2S)-2-amino-3-methyl-1-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]butan-1-one
CID 154752127
2-(4-ethyl-3-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63610170
5-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]furan-2-carboxylic acid
CID 120552708
trans-(1S,2S)-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124723311
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
2-(4-sulfamoylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 61041905

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120977509) is 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid is C[C@H]1CN(C(=O)C2CCC2C(=O)O)CCN1S(C)(=O)=O.
What is the InChIKey of 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is CBYAJDVMIOIKNU-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-8-7-13(5-6-14(8)20(2,18)19)11(15)9-3-4-10(9)12(16)17/h8-10H,3-7H2,1-2H3,(H,16,17)/t8-,9?,10?/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-4-methylsulfonylpiperazine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).