(1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid

C10H17N2O4S+ — CID 57293431

IUPAC(1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(=O)[N@@+]1(C(=O)O)C(N=O)CC(CS)C1C
InChIInChI=1S/C10H16N2O4S/c1-3-9(13)12(10(14)15)6(2)7(5-17)4-8(12)11-16/h6-8H,3-5H2,1-2H3,(H-,14,15,17)/p+1/t6?,7?,8?,12-/m0/s1
InChIKeyXSPJZJBKKLZELT-QKSLFVFHSA-O
MW261.32 g/mol
LogP1.85
Rot. Bonds3

About (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid

(1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57293431) has the molecular formula C10H17N2O4S+ and a molecular weight of 261.32 g/mol. Its IUPAC name is (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57293431
Molecular FormulaC10H17N2O4S+
Molecular Weight261.32 g/mol
Exact Mass261.09
IUPAC Name(1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESCCC(=O)[N@@+]1(C(=O)O)C(N=O)CC(CS)C1C
InChIInChI=1S/C10H16N2O4S/c1-3-9(13)12(10(14)15)6(2)7(5-17)4-8(12)11-16/h6-8H,3-5H2,1-2H3,(H-,14,15,17)/p+1/t6?,7?,8?,12-/m0/s1
InChIKeyXSPJZJBKKLZELT-QKSLFVFHSA-O
XLogP1.85
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57293431) is (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid is CCC(=O)[N@@+]1(C(=O)O)C(N=O)CC(CS)C1C.
What is the InChIKey of (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is XSPJZJBKKLZELT-QKSLFVFHSA-O. The full InChI is InChI=1S/C10H16N2O4S/c1-3-9(13)12(10(14)15)6(2)7(5-17)4-8(12)11-16/h6-8H,3-5H2,1-2H3,(H-,14,15,17)/p+1/t6?,7?,8?,12-/m0/s1.
What are the key properties of (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
(1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-5-nitroso-1-propanoyl-3-(sulfanylmethyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57293431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).