benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

C18H20N2O5 — CID 46889307

IUPACbenzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O5/c21-11-14-7-4-10-19(14)17(23)15-8-9-16(22)20(15)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2/t14-,15-/m0/s1
InChIKeyFBBDNWMDZMLEFA-GJZGRUSLSA-N
MW344.37 g/mol
LogP1.50
Rot. Bonds4

About benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 46889307) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID46889307
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namebenzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESO=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O5/c21-11-14-7-4-10-19(14)17(23)15-8-9-16(22)20(15)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2/t14-,15-/m0/s1
InChIKeyFBBDNWMDZMLEFA-GJZGRUSLSA-N
XLogP1.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.50
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)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (CID 46889307) is benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is FBBDNWMDZMLEFA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N2O5/c21-11-14-7-4-10-19(14)17(23)15-8-9-16(22)20(15)18(24)25-12-13-5-2-1-3-6-13/h1-3,5-6,11,14-15H,4,7-10,12H2/t14-,15-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-formylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 46889307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).