benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate

C28H25NO5 — CID 56600618

IUPACbenzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESC=C1C(=O)N[C@@](C(=O)OCc2ccccc2)([C@@H](C)OC(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H25NO5/c1-19-24(22-14-8-4-9-15-22)28(29-25(19)30,27(32)33-18-21-12-6-3-7-13-21)20(2)34-26(31)23-16-10-5-11-17-23/h3-17,20,24H,1,18H2,2H3,(H,29,30)/t20-,24-,28+/m1/s1
InChIKeySQVQNDVAOBADLH-GDRRSRKRSA-N
MW455.51 g/mol
LogP4.18
Rot. Bonds7

About benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate

benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 56600618) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID56600618
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Namebenzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESC=C1C(=O)N[C@@](C(=O)OCc2ccccc2)([C@@H](C)OC(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C28H25NO5/c1-19-24(22-14-8-4-9-15-22)28(29-25(19)30,27(32)33-18-21-12-6-3-7-13-21)20(2)34-26(31)23-16-10-5-11-17-23/h3-17,20,24H,1,18H2,2H3,(H,29,30)/t20-,24-,28+/m1/s1
InChIKeySQVQNDVAOBADLH-GDRRSRKRSA-N
XLogP4.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 138972432
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CID 16724938
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
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CID 10324627
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CID 11025627
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CID 15222721
ethyl (2S)-2-[(1R)-2-methyl-1-phenylmethoxypropyl]-5-oxopyrrolidine-2-carboxylate
CID 45102843
Benzyl 4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53380997
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 56601310
benzyl (2R,3R)-2-[(1R)-1-benzoyloxyethyl]-3-hydroxy-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 72375249
benzyl (2R,3S)-3-hydroxy-4-methylidene-5-oxo-2-propan-2-ylpyrrolidine-2-carboxylate
CID 72375349
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CID 72375350

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 56600618) is benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate is C=C1C(=O)N[C@@](C(=O)OCc2ccccc2)([C@@H](C)OC(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is SQVQNDVAOBADLH-GDRRSRKRSA-N. The full InChI is InChI=1S/C28H25NO5/c1-19-24(22-14-8-4-9-15-22)28(29-25(19)30,27(32)33-18-21-12-6-3-7-13-21)20(2)34-26(31)23-16-10-5-11-17-23/h3-17,20,24H,1,18H2,2H3,(H,29,30)/t20-,24-,28+/m1/s1.
What are the key properties of benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate?
benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56600618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).