2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid

C7H14N2O3S — CID 84674319

IUPAC2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid
SMILESCN(C(=O)CS(=O)O)C1CCNC1
InChIInChI=1S/C7H14N2O3S/c1-9(6-2-3-8-4-6)7(10)5-13(11)12/h6,8H,2-5H2,1H3,(H,11,12)
InChIKeyRGGPPBRWTNNIAF-UHFFFAOYSA-N
MW206.27 g/mol
LogP-0.97
Rot. Bonds3

About 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid

2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid (PubChem CID 84674319) has the molecular formula C7H14N2O3S and a molecular weight of 206.27 g/mol. Its IUPAC name is 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid
PubChem CID84674319
Molecular FormulaC7H14N2O3S
Molecular Weight206.27 g/mol
Exact Mass206.07
IUPAC Name2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid
SMILESCN(C(=O)CS(=O)O)C1CCNC1
InChIInChI=1S/C7H14N2O3S/c1-9(6-2-3-8-4-6)7(10)5-13(11)12/h6,8H,2-5H2,1H3,(H,11,12)
InChIKeyRGGPPBRWTNNIAF-UHFFFAOYSA-N
XLogP-0.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid
CID 84664064
N-methyl-N-pyrrolidin-3-ylpropanamide
CID 60807525
N,4,4-trimethyl-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119554778
methyl-[(3S)-pyrrolidin-3-yl]carbamic acid
CID 66936290
N-methyl-N-pyrrolidin-3-ylbut-3-enamide
CID 63298197
N-methyl-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 174958940
N-methyl-N-[(3S)-pyrrolidin-3-yl]acetamide;hydrochloride
CID 119011345
N',N'-diethyl-N-methyl-N-pyrrolidin-3-ylbutanediamide
CID 119554222
2-cyclohexyl-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119260670
N-methyl-3-methylsulfanyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119553749
(3S)-N-methyl-N-pyrrolidin-3-ylpyrrolidine-3-carboxamide
CID 131110681
N',N'-diethyl-N-methyl-N-pyrrolidin-3-ylpentanediamide
CID 119550914

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid?
The IUPAC name of 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid (CID 84674319) is 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid?
The canonical SMILES for 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid is CN(C(=O)CS(=O)O)C1CCNC1.
What is the InChIKey of 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid?
The InChIKey is RGGPPBRWTNNIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3S/c1-9(6-2-3-8-4-6)7(10)5-13(11)12/h6,8H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid?
2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid has a molecular weight of 206.27 g/mol, XLogP of -0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid is sourced from PubChem (CID 84674319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).