2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate

C15H17NO4 — CID 22827205

IUPAC2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)C(=O)OC(=O)[C@@H]1C[C@H](Cc2ccccc2)CN1
InChIInChI=1S/C15H17NO4/c1-10(17)14(18)20-15(19)13-8-12(9-16-13)7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyDPGGJRWVIJTLQT-STQMWFEESA-N
MW275.30 g/mol
LogP0.87
Rot. Bonds4

About 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate

2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate (PubChem CID 22827205) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate
PubChem CID22827205
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate
SMILESCC(=O)C(=O)OC(=O)[C@@H]1C[C@H](Cc2ccccc2)CN1
InChIInChI=1S/C15H17NO4/c1-10(17)14(18)20-15(19)13-8-12(9-16-13)7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyDPGGJRWVIJTLQT-STQMWFEESA-N
XLogP0.87
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate?
The IUPAC name of 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate (CID 22827205) is 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate is CC(=O)C(=O)OC(=O)[C@@H]1C[C@H](Cc2ccccc2)CN1.
What is the InChIKey of 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate?
The InChIKey is DPGGJRWVIJTLQT-STQMWFEESA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(17)14(18)20-15(19)13-8-12(9-16-13)7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate?
2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanoyl (2S,4S)-4-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 22827205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).