1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C23H24N2O4 — CID 101244056

IUPAC1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OCCc1c[nH]c2ccccc12)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O4/c26-22(28-14-12-18-15-24-20-10-5-4-9-19(18)20)21-11-6-13-25(21)23(27)29-16-17-7-2-1-3-8-17/h1-5,7-10,15,21,24H,6,11-14,16H2/t21-/m0/s1
InChIKeyKZNBNRHZRPZVRX-NRFANRHFSA-N
MW392.46 g/mol
LogP4.05
Rot. Bonds6

About 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 101244056) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID101244056
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OCCc1c[nH]c2ccccc12)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H24N2O4/c26-22(28-14-12-18-15-24-20-10-5-4-9-19(18)20)21-11-6-13-25(21)23(27)29-16-17-7-2-1-3-8-17/h1-5,7-10,15,21,24H,6,11-14,16H2/t21-/m0/s1
InChIKeyKZNBNRHZRPZVRX-NRFANRHFSA-N
XLogP4.05
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
benzyl (2R)-2-(1H-indole-3-carbonyl)pyrrolidine-1-carboxylate
CID 54543425
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 25425835
(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 25425837
(1-phenylmethoxycarbonylpyrrolidin-2-yl) 1H-indole-3-carboxylate
CID 22386155
(2R)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 92650290
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
methyl (2R)-1-[3-(1H-indol-3-yl)-2-oxopropanoyl]pyrrolidine-2-carboxylate
CID 59968438
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 101244056) is 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is O=C(OCCc1c[nH]c2ccccc12)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is KZNBNRHZRPZVRX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-22(28-14-12-18-15-24-20-10-5-4-9-19(18)20)21-11-6-13-25(21)23(27)29-16-17-7-2-1-3-8-17/h1-5,7-10,15,21,24H,6,11-14,16H2/t21-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101244056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).