2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid

C13H24N2O3S — CID 83070246

IUPAC2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCC(C)CSC
InChIInChI=1S/C13H24N2O3S/c1-4-13(11(16)17)6-5-7-15(13)12(18)14-8-10(2)9-19-3/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyIVOIQJABKZULEV-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.02
Rot. Bonds6

About 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid

2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 83070246) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID83070246
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)NCC(C)CSC
InChIInChI=1S/C13H24N2O3S/c1-4-13(11(16)17)6-5-7-15(13)12(18)14-8-10(2)9-19-3/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyIVOIQJABKZULEV-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 83070246) is 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)NCC(C)CSC.
What is the InChIKey of 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IVOIQJABKZULEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-13(11(16)17)6-5-7-15(13)12(18)14-8-10(2)9-19-3/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid?
2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83070246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).