methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate

C9H13NO3 — CID 135075370

IUPACmethyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OC)C[C@H]1C=O
InChIInChI=1S/C9H13NO3/c1-3-7-4-10(9(12)13-2)5-8(7)6-11/h3,6-8H,1,4-5H2,2H3/t7-,8+/m1/s1
InChIKeyODHDMZOGEXCYSQ-SFYZADRCSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds2

About methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate

methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate (PubChem CID 135075370) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
PubChem CID135075370
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate
SMILESC=C[C@@H]1CN(C(=O)OC)C[C@H]1C=O
InChIInChI=1S/C9H13NO3/c1-3-7-4-10(9(12)13-2)5-8(7)6-11/h3,6-8H,1,4-5H2,2H3/t7-,8+/m1/s1
InChIKeyODHDMZOGEXCYSQ-SFYZADRCSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate (CID 135075370) is methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate is C=C[C@@H]1CN(C(=O)OC)C[C@H]1C=O.
What is the InChIKey of methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
The InChIKey is ODHDMZOGEXCYSQ-SFYZADRCSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-7-4-10(9(12)13-2)5-8(7)6-11/h3,6-8H,1,4-5H2,2H3/t7-,8+/m1/s1.
What are the key properties of methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate?
methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-ethenyl-4-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 135075370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).