(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide

C10H19N2O2S+ — CID 56610616

IUPAC(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
SMILESCC(CS)C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C10H18N2O2S/c1-7(6-15)9(13)12(10(11)14)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3,(H2-,11,14,15)/p+1/t7?,8-,12?/m1/s1
InChIKeySYYCJBIEMDRIQR-UWZOBUBJSA-O
MW231.34 g/mol
LogP1.16
Rot. Bonds2

About (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide

(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 56610616) has the molecular formula C10H19N2O2S+ and a molecular weight of 231.34 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID56610616
Molecular FormulaC10H19N2O2S+
Molecular Weight231.34 g/mol
Exact Mass231.12
IUPAC Name(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
SMILESCC(CS)C(=O)[N+]1(C(N)=O)CCC[C@H]1C
InChIInChI=1S/C10H18N2O2S/c1-7(6-15)9(13)12(10(11)14)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3,(H2-,11,14,15)/p+1/t7?,8-,12?/m1/s1
InChIKeySYYCJBIEMDRIQR-UWZOBUBJSA-O
XLogP1.16
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide (CID 56610616) is (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide is CC(CS)C(=O)[N+]1(C(N)=O)CCC[C@H]1C.
What is the InChIKey of (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is SYYCJBIEMDRIQR-UWZOBUBJSA-O. The full InChI is InChI=1S/C10H18N2O2S/c1-7(6-15)9(13)12(10(11)14)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3,(H2-,11,14,15)/p+1/t7?,8-,12?/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
(2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 231.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 56610616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).