1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine

C9H18N3O4S- — CID 77233415

IUPAC1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1N(CC(N)C(=O)O)S(=O)[O-]
InChIInChI=1S/C9H19N3O4S/c1-9(2)4-3-5-11(9)12(17(15)16)6-7(10)8(13)14/h7H,3-6,10H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyFXHROCKWJZNOHL-UHFFFAOYSA-M
MW264.33 g/mol
LogP-0.72
Rot. Bonds5

About 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine

1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine (PubChem CID 77233415) has the molecular formula C9H18N3O4S- and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine
PubChem CID77233415
Molecular FormulaC9H18N3O4S-
Molecular Weight264.33 g/mol
Exact Mass264.10
IUPAC Name1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine
SMILESCC1(C)CCCN1N(CC(N)C(=O)O)S(=O)[O-]
InChIInChI=1S/C9H19N3O4S/c1-9(2)4-3-5-11(9)12(17(15)16)6-7(10)8(13)14/h7H,3-6,10H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyFXHROCKWJZNOHL-UHFFFAOYSA-M
XLogP-0.72
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine?
The IUPAC name of 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine (CID 77233415) is 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine.
What is the SMILES notation for 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine?
The canonical SMILES for 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine is CC1(C)CCCN1N(CC(N)C(=O)O)S(=O)[O-].
What is the InChIKey of 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine?
The InChIKey is FXHROCKWJZNOHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N3O4S/c1-9(2)4-3-5-11(9)12(17(15)16)6-7(10)8(13)14/h7H,3-6,10H2,1-2H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine?
1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine has a molecular weight of 264.33 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-2-carboxyethyl)-sulfinatoamino]-2,2-dimethylpyrrolidine is sourced from PubChem (CID 77233415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).