benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate

C15H17NO5 — CID 14734752

IUPACbenzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1C[C@@H](C=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-11(18)21-14-7-13(9-17)16(8-14)15(19)20-10-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyXULRNRHIPWZEPF-UONOGXRCSA-N
MW291.30 g/mol
LogP1.53
Rot. Bonds4

About benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate

benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate (PubChem CID 14734752) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate
PubChem CID14734752
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namebenzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1C[C@@H](C=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO5/c1-11(18)21-14-7-13(9-17)16(8-14)15(19)20-10-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyXULRNRHIPWZEPF-UONOGXRCSA-N
XLogP1.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate (CID 14734752) is benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate is CC(=O)O[C@@H]1C[C@@H](C=O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate?
The InChIKey is XULRNRHIPWZEPF-UONOGXRCSA-N. The full InChI is InChI=1S/C15H17NO5/c1-11(18)21-14-7-13(9-17)16(8-14)15(19)20-10-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10H2,1H3/t13-,14+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-acetyloxy-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 14734752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).