benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate

C23H25NO3 — CID 139181756

IUPACbenzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESC=C1C(=O)N[C@@](CC(C)C)(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-16(2)14-23(22(26)27-15-18-10-6-4-7-11-18)20(17(3)21(25)24-23)19-12-8-5-9-13-19/h4-13,16,20H,3,14-15H2,1-2H3,(H,24,25)/t20-,23+/m0/s1
InChIKeyCAVYNQIKOJVGBY-NZQKXSOJSA-N
MW363.46 g/mol
LogP3.98
Rot. Bonds6

About benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate

benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 139181756) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID139181756
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Namebenzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESC=C1C(=O)N[C@@](CC(C)C)(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-16(2)14-23(22(26)27-15-18-10-6-4-7-11-18)20(17(3)21(25)24-23)19-12-8-5-9-13-19/h4-13,16,20H,3,14-15H2,1-2H3,(H,24,25)/t20-,23+/m0/s1
InChIKeyCAVYNQIKOJVGBY-NZQKXSOJSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 139181756) is benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate is C=C1C(=O)N[C@@](CC(C)C)(C(=O)OCc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is CAVYNQIKOJVGBY-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H25NO3/c1-16(2)14-23(22(26)27-15-18-10-6-4-7-11-18)20(17(3)21(25)24-23)19-12-8-5-9-13-19/h4-13,16,20H,3,14-15H2,1-2H3,(H,24,25)/t20-,23+/m0/s1.
What are the key properties of benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate?
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139181756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).