benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C23H26N2O4 — CID 70995092

IUPACbenzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)OC1C[C@@H](C[C@@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2-10,18-20,24H,11-15H2,1H3/t18-,19-,20?/m1/s1
InChIKeyWTPQHHYDMGLQLG-LEAGNCFPSA-N
MW394.47 g/mol
LogP3.93
Rot. Bonds5

About benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 70995092) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID70995092
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebenzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)OC1C[C@@H](C[C@@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H26N2O4/c1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2-10,18-20,24H,11-15H2,1H3/t18-,19-,20?/m1/s1
InChIKeyWTPQHHYDMGLQLG-LEAGNCFPSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate
CID 143838657
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
benzyl 4-acetyloxypyrazolidine-1-carboxylate
CID 71102749
(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 (4S,5S)-4,5-diacetyloxy-2-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 11530984
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
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 70995092) is benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)OC1C[C@@H](C[C@@H]2CNc3ccccc32)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WTPQHHYDMGLQLG-LEAGNCFPSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16(26)29-20-12-19(11-18-13-24-22-10-6-5-9-21(18)22)25(14-20)23(27)28-15-17-7-3-2-4-8-17/h2-10,18-20,24H,11-15H2,1H3/t18-,19-,20?/m1/s1.
What are the key properties of benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-acetyloxy-2-[[(3S)-2,3-dihydro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70995092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).