benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate

C22H21NO5 — CID 56601310

IUPACbenzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C[C@](C(=O)OCc2ccccc2)([C@@H](C)OC(=O)c2ccccc2)NC1=O
InChIInChI=1S/C22H21NO5/c1-15-13-22(23-19(15)24,21(26)27-14-17-9-5-3-6-10-17)16(2)28-20(25)18-11-7-4-8-12-18/h3-12,16H,1,13-14H2,2H3,(H,23,24)/t16-,22-/m1/s1
InChIKeyXLIORZCBNNWBOQ-OPAMFIHVSA-N
MW379.41 g/mol
LogP2.79
Rot. Bonds6

About benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate

benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate (PubChem CID 56601310) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
PubChem CID56601310
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namebenzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C[C@](C(=O)OCc2ccccc2)([C@@H](C)OC(=O)c2ccccc2)NC1=O
InChIInChI=1S/C22H21NO5/c1-15-13-22(23-19(15)24,21(26)27-14-17-9-5-3-6-10-17)16(2)28-20(25)18-11-7-4-8-12-18/h3-12,16H,1,13-14H2,2H3,(H,23,24)/t16-,22-/m1/s1
InChIKeyXLIORZCBNNWBOQ-OPAMFIHVSA-N
XLogP2.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.79
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

ethyl (1R)-1-[(1R)-5-fluoro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138972432
(2R,3S,4R)-4-(2-benzoyloxyethyl)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 16724938
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
Benzyl 2-[(4-fluorobenzoyl)amino]-2-methyl-3-oxopentanoate
CID 69400302
methyl (2R,3S)-3-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-5-oxopyrrolidine-2-carboxylate
CID 11025627
tert-butyl (4S,7R,8R)-8-benzoyloxy-7-methyl-3,6-dioxo-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 11953309
methyl (2S)-5-oxo-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
CID 16050185
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,3S)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 56600618
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate (CID 56601310) is benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate is C=C1C[C@](C(=O)OCc2ccccc2)([C@@H](C)OC(=O)c2ccccc2)NC1=O.
What is the InChIKey of benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The InChIKey is XLIORZCBNNWBOQ-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H21NO5/c1-15-13-22(23-19(15)24,21(26)27-14-17-9-5-3-6-10-17)16(2)28-20(25)18-11-7-4-8-12-18/h3-12,16H,1,13-14H2,2H3,(H,23,24)/t16-,22-/m1/s1.
What are the key properties of benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate?
benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1R)-1-benzoyloxyethyl]-4-methylidene-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 56601310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).