(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C13H17NO4S — CID 124625888

IUPAC(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCc1cccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H17NO4S/c1-2-10-4-3-5-12(8-10)19(17,18)14-7-6-11(9-14)13(15)16/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyVNNJAKYRGFNALF-NSHDSACASA-N
MW283.35 g/mol
LogP1.34
Rot. Bonds4

About (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid

(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 124625888) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID124625888
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCc1cccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)c1
InChIInChI=1S/C13H17NO4S/c1-2-10-4-3-5-12(8-10)19(17,18)14-7-6-11(9-14)13(15)16/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyVNNJAKYRGFNALF-NSHDSACASA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716574
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
(3R)-1-(3-ethylphenyl)sulfonylpiperidin-3-ol
CID 166824771
(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
1-(2-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716572
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120605790

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 124625888) is (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid is CCc1cccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is VNNJAKYRGFNALF-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-10-4-3-5-12(8-10)19(17,18)14-7-6-11(9-14)13(15)16/h3-5,8,11H,2,6-7,9H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124625888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).