1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid

C12H22N2O4S — CID 104937258

IUPAC1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)N2CCCCCC2)C1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-10-6-9-14(11(10)12(15)16)19(17,18)13-7-4-2-3-5-8-13/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyDMSQQVLVOSVELY-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.90
Rot. Bonds3

About 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid

1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 104937258) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID104937258
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Name1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(S(=O)(=O)N2CCCCCC2)C1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-10-6-9-14(11(10)12(15)16)19(17,18)13-7-4-2-3-5-8-13/h10-11H,2-9H2,1H3,(H,15,16)
InChIKeyDMSQQVLVOSVELY-UHFFFAOYSA-N
XLogP0.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985893
3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 102776357
3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 104937349
2-(chloromethyl)-3-methyl-1-pyrrolidin-1-ylsulfonylpyrrolidine
CID 102788479
2-methyl-1-piperidin-1-ylsulfonylpiperidine
CID 60723774
1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937263
3-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 107070134
(2S)-1-(4-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 28784096
[(2R,3R)-1-(azepan-1-ylsulfonyl)-3-methylpiperidin-2-yl]methanamine
CID 124835693
3-methyl-1-(2,2,2-trifluoroethylsulfamoyl)pyrrolidine-2-carboxylic acid
CID 102776359
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
CID 107070042
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid (CID 104937258) is 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(S(=O)(=O)N2CCCCCC2)C1C(=O)O.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DMSQQVLVOSVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-10-6-9-14(11(10)12(15)16)19(17,18)13-7-4-2-3-5-8-13/h10-11H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 290.39 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104937258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).