benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

C27H35N3O3 — CID 155937103

IUPACbenzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESCC1(C)CCCC(C)(C)N1O[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1Nc1ccccc12
InChIInChI=1S/C27H35N3O3/c1-25(2)15-10-16-26(3,4)30(25)33-27-17-18-29(23(27)28-22-14-9-8-13-21(22)27)24(31)32-19-20-11-6-5-7-12-20/h5-9,11-14,23,28H,10,15-19H2,1-4H3/t23-,27+/m0/s1
InChIKeyWRHMJCBILWYTIH-WNCULLNHSA-N
MW449.60 g/mol
LogP5.65
Rot. Bonds4

About benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate

benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 155937103) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
PubChem CID155937103
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namebenzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate
SMILESCC1(C)CCCC(C)(C)N1O[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1Nc1ccccc12
InChIInChI=1S/C27H35N3O3/c1-25(2)15-10-16-26(3,4)30(25)33-27-17-18-29(23(27)28-22-14-9-8-13-21(22)27)24(31)32-19-20-11-6-5-7-12-20/h5-9,11-14,23,28H,10,15-19H2,1-4H3/t23-,27+/m0/s1
InChIKeyWRHMJCBILWYTIH-WNCULLNHSA-N
XLogP5.65
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate with MolForge

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Related Compounds

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benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
(1R,6R,7R)-8,8-dimethyl-2-phenylmethoxycarbonyl-2-azabicyclo[4.2.0]octane-7-carboxylic acid
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3-methyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 66624873
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl 4-hydroxy-2-methylazepane-1-carboxylate
CID 118230323
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
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benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate (CID 155937103) is benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is CC1(C)CCCC(C)(C)N1O[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1Nc1ccccc12.
What is the InChIKey of benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is WRHMJCBILWYTIH-WNCULLNHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-25(2)15-10-16-26(3,4)30(25)33-27-17-18-29(23(27)28-22-14-9-8-13-21(22)27)24(31)32-19-20-11-6-5-7-12-20/h5-9,11-14,23,28H,10,15-19H2,1-4H3/t23-,27+/m0/s1.
What are the key properties of benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate?
benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 449.60 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,8bR)-8b-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 155937103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).