2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid

C12H22N2O3S — CID 114237788

IUPAC2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCSCCCN(C)C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-13(6-4-8-18-2)12(17)14-7-3-5-10(14)9-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyLTWQINXDHGCQEZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.73
Rot. Bonds6

About 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 114237788) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID114237788
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCSCCCN(C)C(=O)N1CCCC1CC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-13(6-4-8-18-2)12(17)14-7-3-5-10(14)9-11(15)16/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyLTWQINXDHGCQEZ-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid (CID 114237788) is 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid is CSCCCN(C)C(=O)N1CCCC1CC(=O)O.
What is the InChIKey of 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is LTWQINXDHGCQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-13(6-4-8-18-2)12(17)14-7-3-5-10(14)9-11(15)16/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 114237788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).