3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

C20H21NO3S — CID 119256669

IUPAC3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(CSc3ccccc3)cc2)C1
InChIInChI=1S/C20H21NO3S/c1-20(19(23)24)11-12-21(14-20)18(22)16-9-7-15(8-10-16)13-25-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyAYUOQVWMVKUJQX-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.92
Rot. Bonds5

About 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256669) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256669
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(CSc3ccccc3)cc2)C1
InChIInChI=1S/C20H21NO3S/c1-20(19(23)24)11-12-21(14-20)18(22)16-9-7-15(8-10-16)13-25-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyAYUOQVWMVKUJQX-UHFFFAOYSA-N
XLogP3.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 120815271
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
6-[4-(phenylsulfanylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174894
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 124695626
(2,6-dimethylmorpholin-4-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112759878
3-methyl-1-(6-phenylmethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529089

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119256669) is 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(CSc3ccccc3)cc2)C1.
What is the InChIKey of 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AYUOQVWMVKUJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-20(19(23)24)11-12-21(14-20)18(22)16-9-7-15(8-10-16)13-25-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,24).
What are the key properties of 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).