benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate

C25H28N2O5 — CID 143838657

IUPACbenzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](CC2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H28N2O5/c1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19/h3-11,20-22H,12-16H2,1-2H3/t20?,21-,22+/m1/s1
InChIKeyIUHVHMRIVXXHMY-PDQYLBCOSA-N
MW436.51 g/mol
LogP3.87
Rot. Bonds5

About benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate

benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate (PubChem CID 143838657) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate
PubChem CID143838657
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namebenzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](CC2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H28N2O5/c1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19/h3-11,20-22H,12-16H2,1-2H3/t20?,21-,22+/m1/s1
InChIKeyIUHVHMRIVXXHMY-PDQYLBCOSA-N
XLogP3.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 70995092
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
(3R,5S)-5-acetyloxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 124650170
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[(6-fluoro-1H-indol-3-yl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 159995896
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749
benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
benzyl (2R,4S)-4-phenylmethoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxylate
CID 25419301
benzyl (2R,4R,5S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)piperidine-1-carboxylate
CID 10621344

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate (CID 143838657) is benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](CC2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate?
The InChIKey is IUHVHMRIVXXHMY-PDQYLBCOSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19/h3-11,20-22H,12-16H2,1-2H3/t20?,21-,22+/m1/s1.
What are the key properties of benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate?
benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 143838657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).