(1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol

C6H13NO3 — CID 101063286

IUPAC(1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol
SMILESC[C@@H]1[C@H](O)[C@H](O)C[N@+]1(C)[O-]
InChIInChI=1S/C6H13NO3/c1-4-6(9)5(8)3-7(4,2)10/h4-6,8-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
InChIKeyDLVAALSGWKZUKX-JWXFUTCRSA-N
MW147.17 g/mol
LogP-0.95
Rot. Bonds

About (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol

(1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol (PubChem CID 101063286) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol
PubChem CID101063286
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol
SMILESC[C@@H]1[C@H](O)[C@H](O)C[N@+]1(C)[O-]
InChIInChI=1S/C6H13NO3/c1-4-6(9)5(8)3-7(4,2)10/h4-6,8-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1
InChIKeyDLVAALSGWKZUKX-JWXFUTCRSA-N
XLogP-0.95
TPSA63.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The IUPAC name of (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol (CID 101063286) is (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol.
What is the SMILES notation for (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The canonical SMILES for (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol is C[C@@H]1[C@H](O)[C@H](O)C[N@+]1(C)[O-].
What is the InChIKey of (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol?
The InChIKey is DLVAALSGWKZUKX-JWXFUTCRSA-N. The full InChI is InChI=1S/C6H13NO3/c1-4-6(9)5(8)3-7(4,2)10/h4-6,8-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol?
(1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol has a molecular weight of 147.17 g/mol, XLogP of -0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-1,2-dimethyl-1-oxidopyrrolidin-1-ium-3,4-diol is sourced from PubChem (CID 101063286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).