benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate

C20H19NO4 — CID 174471798

IUPACbenzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(=O)O[C@H]1C=C(c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c1-15(22)25-19-12-18(17-10-6-3-7-11-17)13-21(19)20(23)24-14-16-8-4-2-5-9-16/h2-12,19H,13-14H2,1H3/t19-/m0/s1
InChIKeyXRSKCRCTIPWFFN-IBGZPJMESA-N
MW337.38 g/mol
LogP3.61
Rot. Bonds4

About benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate

benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 174471798) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID174471798
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC(=O)O[C@H]1C=C(c2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO4/c1-15(22)25-19-12-18(17-10-6-3-7-11-17)13-21(19)20(23)24-14-16-8-4-2-5-9-16/h2-12,19H,13-14H2,1H3/t19-/m0/s1
InChIKeyXRSKCRCTIPWFFN-IBGZPJMESA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
4-[(6S)-4-phenyl-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]benzoic acid
CID 170632818
benzyl (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749
benzyl acetate
CID 8785
benzyl (1R,4R,7S,8S)-7,8-diacetyloxy-2-phenyl-3-oxa-2,5-diazabicyclo[2.2.2]octane-5-carboxylate
CID 23258331

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate (CID 174471798) is benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate is CC(=O)O[C@H]1C=C(c2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is XRSKCRCTIPWFFN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19NO4/c1-15(22)25-19-12-18(17-10-6-3-7-11-17)13-21(19)20(23)24-14-16-8-4-2-5-9-16/h2-12,19H,13-14H2,1H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate?
benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetyloxy-4-phenyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 174471798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).