(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide

C10H19N2O3S+ — CID 56990027

IUPAC(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
SMILESCC(CS)C(=O)[N@+]1(C(=O)NO)CCCC1C
InChIInChI=1S/C10H18N2O3S/c1-7(6-16)9(13)12(10(14)11-15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3,(H2-,11,14,15,16)/p+1/t7?,8?,12-/m0/s1
InChIKeyNYHOCVMLBHSRMD-TYAJBCFHSA-O
MW247.34 g/mol
LogP1.18
Rot. Bonds2

About (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide

(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 56990027) has the molecular formula C10H19N2O3S+ and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
PubChem CID56990027
Molecular FormulaC10H19N2O3S+
Molecular Weight247.34 g/mol
Exact Mass247.11
IUPAC Name(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide
SMILESCC(CS)C(=O)[N@+]1(C(=O)NO)CCCC1C
InChIInChI=1S/C10H18N2O3S/c1-7(6-16)9(13)12(10(14)11-15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3,(H2-,11,14,15,16)/p+1/t7?,8?,12-/m0/s1
InChIKeyNYHOCVMLBHSRMD-TYAJBCFHSA-O
XLogP1.18
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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 (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide (CID 56990027) is (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide is CC(CS)C(=O)[N@+]1(C(=O)NO)CCCC1C.
What is the InChIKey of (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
The InChIKey is NYHOCVMLBHSRMD-TYAJBCFHSA-O. The full InChI is InChI=1S/C10H18N2O3S/c1-7(6-16)9(13)12(10(14)11-15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3,(H2-,11,14,15,16)/p+1/t7?,8?,12-/m0/s1.
What are the key properties of (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide?
(1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-hydroxy-2-methyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 56990027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).