1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H26N2O3S — CID 106983904

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCSCC(C)CNC(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H26N2O3S/c1-10(2)14(12(17)18)5-6-16(9-14)13(19)15-7-11(3)8-20-4/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyYKACLOPIYABLIU-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.13
Rot. Bonds6

About 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983904) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983904
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCSCC(C)CNC(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H26N2O3S/c1-10(2)14(12(17)18)5-6-16(9-14)13(19)15-7-11(3)8-20-4/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyYKACLOPIYABLIU-UHFFFAOYSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63958831
3-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 63959438
1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983750
2,2-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)thiomorpholine-4-carboxamide
CID 75377524
1-[(5-amino-5-oxopentyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106239010
1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983688
1-[(1-methylpiperidin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983691
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983964
1-[2-(furan-2-yl)ethylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983782
1-(cyclopent-3-en-1-ylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984032
2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070246

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983904) is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CSCC(C)CNC(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is YKACLOPIYABLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-10(2)14(12(17)18)5-6-16(9-14)13(19)15-7-11(3)8-20-4/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).