1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

C15H28N2O3S — CID 115986528

IUPAC1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)N(C)C(CC)CSC)C1
InChIInChI=1S/C15H28N2O3S/c1-5-7-15(13(18)19)8-9-17(11-15)14(20)16(3)12(6-2)10-21-4/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyJAVFRPCUDZOZQS-UHFFFAOYSA-N
MW316.47 g/mol
LogP2.76
Rot. Bonds7

About 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid

1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 115986528) 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]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID115986528
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)N(C)C(CC)CSC)C1
InChIInChI=1S/C15H28N2O3S/c1-5-7-15(13(18)19)8-9-17(11-15)14(20)16(3)12(6-2)10-21-4/h12H,5-11H2,1-4H3,(H,18,19)
InChIKeyJAVFRPCUDZOZQS-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 115986555
1-[butan-2-yl(ethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149265
1-[2-hydroxyethyl(methyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149367
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63958831
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106978547
1-[methyl(2-methylsulfanylethyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 115986460
N-methyl-N-(1-methylsulfanylbutan-2-yl)piperidine-1-carboxamide
CID 115897719
1-[2-(dimethylamino)propylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63147880
1-(3-methylpentan-2-ylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147482
1-[(2S)-2-amino-3-methylbutanoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55167103
1-(methylcarbamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145544
1-[cyclopropyl(2-hydroxyethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63147465

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid (CID 115986528) is 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)N(C)C(CC)CSC)C1.
What is the InChIKey of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is JAVFRPCUDZOZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-5-7-15(13(18)19)8-9-17(11-15)14(20)16(3)12(6-2)10-21-4/h12H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 316.47 g/mol, XLogP of 2.76, 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]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115986528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).