tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid

C36H41N3O9 — CID 155557546

IUPACtert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)n1c(COC(=O)NC2CCN(Cc3ccccc3)CC2)cc2cc(OCc3ccccc3)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C34H39N3O5.C2H2O4/c1-34(2,3)42-33(39)37-29(20-27-21-30(14-15-31(27)37)40-23-26-12-8-5-9-13-26)24-41-32(38)35-28-16-18-36(19-17-28)22-25-10-6-4-7-11-25;3-1(4)2(5)6/h4-15,20-21,28H,16-19,22-24H2,1-3H3,(H,35,38);(H,3,4)(H,5,6)
InChIKeyRAJQURIXXBNLHY-UHFFFAOYSA-N
MW659.74 g/mol
LogP6.05
Rot. Bonds8

About tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid

tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid (PubChem CID 155557546) has the molecular formula C36H41N3O9 and a molecular weight of 659.74 g/mol. Its IUPAC name is tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid
PubChem CID155557546
Molecular FormulaC36H41N3O9
Molecular Weight659.74 g/mol
Exact Mass659.28
IUPAC Nametert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)n1c(COC(=O)NC2CCN(Cc3ccccc3)CC2)cc2cc(OCc3ccccc3)ccc21.O=C(O)C(=O)O
InChIInChI=1S/C34H39N3O5.C2H2O4/c1-34(2,3)42-33(39)37-29(20-27-21-30(14-15-31(27)37)40-23-26-12-8-5-9-13-26)24-41-32(38)35-28-16-18-36(19-17-28)22-25-10-6-4-7-11-25;3-1(4)2(5)6/h4-15,20-21,28H,16-19,22-24H2,1-3H3,(H,35,38);(H,3,4)(H,5,6)
InChIKeyRAJQURIXXBNLHY-UHFFFAOYSA-N
XLogP6.05
TPSA156.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647907
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-3-(4-phenylmethoxyphenyl)propanamide
CID 54424840
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 171383376
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 4-[2-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 177098320
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid?
The IUPAC name of tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid (CID 155557546) is tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid is CC(C)(C)OC(=O)n1c(COC(=O)NC2CCN(Cc3ccccc3)CC2)cc2cc(OCc3ccccc3)ccc21.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid?
The InChIKey is RAJQURIXXBNLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O5.C2H2O4/c1-34(2,3)42-33(39)37-29(20-27-21-30(14-15-31(27)37)40-23-26-12-8-5-9-13-26)24-41-32(38)35-28-16-18-36(19-17-28)22-25-10-6-4-7-11-25;3-1(4)2(5)6/h4-15,20-21,28H,16-19,22-24H2,1-3H3,(H,35,38);(H,3,4)(H,5,6).
What are the key properties of tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid?
tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid has a molecular weight of 659.74 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1-benzylpiperidin-4-yl)carbamoyloxymethyl]-5-phenylmethoxyindole-1-carboxylate;oxalic acid is sourced from PubChem (CID 155557546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).