1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

C15H19NO3S — CID 119355321

IUPAC1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Sc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO3S/c1-10(2)20-13-5-3-11(4-6-13)14(17)16-8-7-12(9-16)15(18)19/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)
InChIKeyDHYYOFMIQGTLEB-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.73
Rot. Bonds4

About 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid

1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119355321) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119355321
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Sc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO3S/c1-10(2)20-13-5-3-11(4-6-13)14(17)16-8-7-12(9-16)15(18)19/h3-6,10,12H,7-9H2,1-2H3,(H,18,19)
InChIKeyDHYYOFMIQGTLEB-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 119413263
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[4-(methylamino)piperidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119563784
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid (CID 119355321) is 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is CC(C)Sc1ccc(C(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DHYYOFMIQGTLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(2)20-13-5-3-11(4-6-13)14(17)16-8-7-12(9-16)15(18)19/h3-6,10,12H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid?
1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).