(2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid

C12H21NO4S — CID 54947730

IUPAC(2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C12H21NO4S/c14-12(15)11-7-4-8-13(11)18(16,17)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1
InChIKeyZHXPHAIFGRVAEC-NSHDSACASA-N
MW275.37 g/mol
LogP1.45
Rot. Bonds4

About (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 54947730) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID54947730
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name(2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C12H21NO4S/c14-12(15)11-7-4-8-13(11)18(16,17)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1
InChIKeyZHXPHAIFGRVAEC-NSHDSACASA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid (CID 54947730) is (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZHXPHAIFGRVAEC-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO4S/c14-12(15)11-7-4-8-13(11)18(16,17)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclohexylmethylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54947730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).