3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C15H20N2O3S — CID 122079106

IUPAC3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3S/c1-15(13(18)19)7-8-17(10-15)14(20)16-12-5-3-11(4-6-12)9-21-2/h3-6H,7-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAXVNVLYPZACSBN-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122079106) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122079106
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCSCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1
InChIInChI=1S/C15H20N2O3S/c1-15(13(18)19)7-8-17(10-15)14(20)16-12-5-3-11(4-6-12)9-21-2/h3-6H,7-10H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyAXVNVLYPZACSBN-UHFFFAOYSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-[[4-(phenylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078258
1-[[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078680
1-[[4-(tert-butylcarbamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075361
3-methyl-1-[(4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 63137931
1-N-[4-(aminomethyl)phenyl]-3-N,3-dimethylpyrrolidine-1,3-dicarboxamide
CID 106319264
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122079098
3-methyl-1-[(4-pyrazol-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075319
1-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122075810
1-[(4-cyclopentyloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075770
1-[[4-(cyclopropylmethylsulfamoyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085695
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122079106) is 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CSCc1ccc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1.
What is the InChIKey of 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AXVNVLYPZACSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(13(18)19)7-8-17(10-15)14(20)16-12-5-3-11(4-6-12)9-21-2/h3-6H,7-10H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-(methylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122079106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).