1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

C15H28N2O3S — CID 106978547

IUPAC1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)N(C)C(CC)CSC
InChIInChI=1S/C15H28N2O3S/c1-5-8-15(13(18)19)9-7-10-17(15)14(20)16(3)12(6-2)11-21-4/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyWGRJFMXUFFTNEJ-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.90
Rot. Bonds7

About 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid

1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106978547) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106978547
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1C(=O)N(C)C(CC)CSC
InChIInChI=1S/C15H28N2O3S/c1-5-8-15(13(18)19)9-7-10-17(15)14(20)16(3)12(6-2)11-21-4/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyWGRJFMXUFFTNEJ-UHFFFAOYSA-N
XLogP2.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 103996301
2-Propyl-1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 106431614
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylsulfanylethyl)pyrrolidine-2-carboxylic acid
CID 140015420
2-Methyl-1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 53431328
(2R)-1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 55149492
(2R)-1-[methyl(thiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55150972
1-[Methyl(thiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199868
1-(1,4-Thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423276
(2R)-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63957535
1-(3-Methylsulfanylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63957946
(2S)-1-(3-methylsulfanylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63958162
1-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 63958625

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid (CID 106978547) is 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1C(=O)N(C)C(CC)CSC.
What is the InChIKey of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is WGRJFMXUFFTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-5-8-15(13(18)19)9-7-10-17(15)14(20)16(3)12(6-2)11-21-4/h12H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid?
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 316.47 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106978547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).