(1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

C10H17N2O4S+ — CID 91615764

IUPAC(1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CSN=O)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C10H16N2O4S/c1-7(6-17-11-16)9(13)12(10(14)15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3/p+1/t7?,8?,12-/m0/s1
InChIKeyVNYDSRPIVYXQGB-TYAJBCFHSA-O
MW261.32 g/mol
LogP2.24
Rot. Bonds4

About (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid

(1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 91615764) has the molecular formula C10H17N2O4S+ and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID91615764
Molecular FormulaC10H17N2O4S+
Molecular Weight261.32 g/mol
Exact Mass261.09
IUPAC Name(1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCC(CSN=O)C(=O)[N@+]1(C(=O)O)CCCC1C
InChIInChI=1S/C10H16N2O4S/c1-7(6-17-11-16)9(13)12(10(14)15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3/p+1/t7?,8?,12-/m0/s1
InChIKeyVNYDSRPIVYXQGB-TYAJBCFHSA-O
XLogP2.24
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid (CID 91615764) is (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is CC(CSN=O)C(=O)[N@+]1(C(=O)O)CCCC1C.
What is the InChIKey of (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is VNYDSRPIVYXQGB-TYAJBCFHSA-O. The full InChI is InChI=1S/C10H16N2O4S/c1-7(6-17-11-16)9(13)12(10(14)15)5-3-4-8(12)2/h7-8H,3-6H2,1-2H3/p+1/t7?,8?,12-/m0/s1.
What are the key properties of (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-(2-methyl-3-nitrososulfanylpropanoyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 91615764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).