(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid

C11H21NO4S — CID 122103892

IUPAC(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C11H21NO4S/c1-3-4-5-6-17(15,16)12-7-9(2)10(8-12)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyCPCWXFRIDLMNHN-NXEZZACHSA-N
MW263.36 g/mol
LogP1.16
Rot. Bonds6

About (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122103892) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID122103892
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Name(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid
SMILESCCCCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C11H21NO4S/c1-3-4-5-6-17(15,16)12-7-9(2)10(8-12)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyCPCWXFRIDLMNHN-NXEZZACHSA-N
XLogP1.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
(3S,4S)-1-(4-ethoxy-4-oxobutyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104089
(3S,4S)-1-(2-cyclohexylethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103662
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
1-pentylsulfonylpyrrolidine-3-carboxylic acid
CID 122068573
methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103676
7-pentylsulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072478
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
(3S,4S)-1-(2,3-dihydro-1H-inden-2-ylmethylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103739
(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122104081
1-butylsulfonyl-N-methylazetidin-3-amine
CID 91812394

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid (CID 122103892) is (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid is CCCCCS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is CPCWXFRIDLMNHN-NXEZZACHSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-3-4-5-6-17(15,16)12-7-9(2)10(8-12)11(13)14/h9-10H,3-8H2,1-2H3,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 263.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-pentylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).