dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate

C13H19NO6 — CID 53362337

IUPACdimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
SMILESC=CC[C@H]1CN(C=O)C(C(=O)OC)(C(=O)OC)[C@@]1(C)O
InChIInChI=1S/C13H19NO6/c1-5-6-9-7-14(8-15)13(10(16)19-3,11(17)20-4)12(9,2)18/h5,8-9,18H,1,6-7H2,2-4H3/t9-,12-/m0/s1
InChIKeyGAIVGUDXPYPFIW-CABZTGNLSA-N
MW285.30 g/mol
LogP-0.51
Rot. Bonds5

About dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate

dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate (PubChem CID 53362337) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
PubChem CID53362337
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Namedimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
SMILESC=CC[C@H]1CN(C=O)C(C(=O)OC)(C(=O)OC)[C@@]1(C)O
InChIInChI=1S/C13H19NO6/c1-5-6-9-7-14(8-15)13(10(16)19-3,11(17)20-4)12(9,2)18/h5,8-9,18H,1,6-7H2,2-4H3/t9-,12-/m0/s1
InChIKeyGAIVGUDXPYPFIW-CABZTGNLSA-N
XLogP-0.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate (CID 53362337) is dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate is C=CC[C@H]1CN(C=O)C(C(=O)OC)(C(=O)OC)[C@@]1(C)O.
What is the InChIKey of dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate?
The InChIKey is GAIVGUDXPYPFIW-CABZTGNLSA-N. The full InChI is InChI=1S/C13H19NO6/c1-5-6-9-7-14(8-15)13(10(16)19-3,11(17)20-4)12(9,2)18/h5,8-9,18H,1,6-7H2,2-4H3/t9-,12-/m0/s1.
What are the key properties of dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate?
dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 53362337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).