ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C20H19NO4 — CID 101023455

IUPACethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](OC(=O)c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C20H19NO4/c1-2-24-20(23)16-13-17(18(21-16)14-9-5-3-6-10-14)25-19(22)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17+/m1/s1
InChIKeyBQYSUYKBRYMUGQ-SJORKVTESA-N
MW337.38 g/mol
LogP3.04
Rot. Bonds5

About ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 101023455) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID101023455
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Nameethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](OC(=O)c2ccccc2)C(c2ccccc2)=N1
InChIInChI=1S/C20H19NO4/c1-2-24-20(23)16-13-17(18(21-16)14-9-5-3-6-10-14)25-19(22)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17+/m1/s1
InChIKeyBQYSUYKBRYMUGQ-SJORKVTESA-N
XLogP3.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R,4R)-5-phenyl-4-propanoyloxy-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023445
ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 101023452
ethyl 3-phenyl-2H-azirine-2-carboxylate
CID 570795
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 2-benzoylcyclopropane-1-carboxylate
CID 15568394
CID 158970570
CID 158970570
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl benzoate
CID 67172925
ethyl benzoate;toluene
CID 23150750
chloroethane;ethyl benzoate
CID 91175503
ethyl 2-[5-(benzoyloxymethyl)furan-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 135009612
ethyl (2S,5R)-8-benzoyloxy-10-azatricyclo[4.3.1.02,5]decane-10-carboxylate
CID 149067445
(2-ethoxy-2-oxoethyl) 4-phenylbenzoate
CID 78788675

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 101023455) is ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)[C@H]1C[C@H](OC(=O)c2ccccc2)C(c2ccccc2)=N1.
What is the InChIKey of ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is BQYSUYKBRYMUGQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H19NO4/c1-2-24-20(23)16-13-17(18(21-16)14-9-5-3-6-10-14)25-19(22)15-11-7-4-8-12-15/h3-12,16-17H,2,13H2,1H3/t16-,17+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-benzoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 101023455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).