benzyl (2S)-2-formylpyrrolidine-1-carboxylate

C13H15NO3 — CID 11746545

IUPACbenzyl (2S)-2-formylpyrrolidine-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2/t12-/m0/s1
InChIKeyASNHSGGMNWXBEI-LBPRGKRZSA-N
MW233.27 g/mol
LogP1.99
Rot. Bonds3

About benzyl (2S)-2-formylpyrrolidine-1-carboxylate

benzyl (2S)-2-formylpyrrolidine-1-carboxylate (PubChem CID 11746545) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl (2S)-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-formylpyrrolidine-1-carboxylate
PubChem CID11746545
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl (2S)-2-formylpyrrolidine-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2/t12-/m0/s1
InChIKeyASNHSGGMNWXBEI-LBPRGKRZSA-N
XLogP1.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-formylpyrrolidine-1-carboxylate (CID 11746545) is benzyl (2S)-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-formylpyrrolidine-1-carboxylate is O=C[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-formylpyrrolidine-1-carboxylate?
The InChIKey is ASNHSGGMNWXBEI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-formylpyrrolidine-1-carboxylate?
benzyl (2S)-2-formylpyrrolidine-1-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11746545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).