(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid

C11H18N2O4S — CID 122069762

IUPAC(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C#N)CCS(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-11(2,8-12)5-7-18(16,17)13-6-3-4-9(13)10(14)15/h9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyLZFDZRBGVPCJIQ-VIFPVBQESA-N
MW274.34 g/mol
LogP0.81
Rot. Bonds5

About (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 122069762) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID122069762
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C#N)CCS(=O)(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O4S/c1-11(2,8-12)5-7-18(16,17)13-6-3-4-9(13)10(14)15/h9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyLZFDZRBGVPCJIQ-VIFPVBQESA-N
XLogP0.81
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid
CID 122070160
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
(2R)-1-[2-(1-methylcyclopropyl)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069658
(2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 79673182
(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069617
(2S)-1-(2-methoxy-2-oxoethyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61359148
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
(2S)-1-(2-ethoxyethylsulfonyl)piperidine-2-carboxylic acid
CID 66263402
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
CID 79594113
1-(3,3-dimethylbutylsulfonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435546

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid (CID 122069762) is (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid is CC(C)(C#N)CCS(=O)(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is LZFDZRBGVPCJIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-11(2,8-12)5-7-18(16,17)13-6-3-4-9(13)10(14)15/h9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 274.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122069762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).