1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid

C11H19NO4S — CID 107070042

IUPAC1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)CC2CC2)C1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-8-3-2-6-12(10(8)11(13)14)17(15,16)7-9-4-5-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyFCAHDMDFJLPQRG-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.91
Rot. Bonds4

About 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid

1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070042) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107070042
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)CC2CC2)C1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-8-3-2-6-12(10(8)11(13)14)17(15,16)7-9-4-5-9/h8-10H,2-7H2,1H3,(H,13,14)
InChIKeyFCAHDMDFJLPQRG-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(methylsulfamoyl)piperidine-2-carboxylic acid
CID 107070134
1-(3-ethoxy-3-oxopropyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070056
3-methyl-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 102776357
1-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxamide
CID 166222586
3-methyl-1-(2-methylpropylsulfonyl)pyrrolidine-2-carboxylic acid
CID 104937349
tert-butyl (2R)-1-(cyclopropylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 81320304
1-(2-methoxyethylsulfonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 104937263
(2R,3R)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347613
(2R,3S)-3-methyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonyl]piperidine-2-carboxylic acid
CID 129347615
2-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]acetic acid
CID 61453655
1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070159
1-[bis(cyclopropylmethyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071692

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid (CID 107070042) is 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(S(=O)(=O)CC2CC2)C1C(=O)O.
What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is FCAHDMDFJLPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-8-3-2-6-12(10(8)11(13)14)17(15,16)7-9-4-5-9/h8-10H,2-7H2,1H3,(H,13,14).
What are the key properties of 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid?
1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).