benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

C28H29N3O6 — CID 129310649

IUPACbenzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)C1CCCN(c2ccc3c(c2)OCO3)C1)OCc1ccccc1
InChIInChI=1S/C28H29N3O6/c32-27(34-18-21-8-3-1-4-9-21)29-31(28(33)35-19-22-10-5-2-6-11-22)24-12-7-15-30(17-24)23-13-14-25-26(16-23)37-20-36-25/h1-6,8-11,13-14,16,24H,7,12,15,17-20H2,(H,29,32)
InChIKeyZUAQZMFHDRYURE-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.86
Rot. Bonds6

About benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 129310649) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID129310649
Molecular FormulaC28H29N3O6
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Namebenzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESO=C(NN(C(=O)OCc1ccccc1)C1CCCN(c2ccc3c(c2)OCO3)C1)OCc1ccccc1
InChIInChI=1S/C28H29N3O6/c32-27(34-18-21-8-3-1-4-9-21)29-31(28(33)35-19-22-10-5-2-6-11-22)24-12-7-15-30(17-24)23-13-14-25-26(16-23)37-20-36-25/h1-6,8-11,13-14,16,24H,7,12,15,17-20H2,(H,29,32)
InChIKeyZUAQZMFHDRYURE-UHFFFAOYSA-N
XLogP4.86
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310455
1-(1,3-benzodioxol-5-yl)-N-benzylpiperidin-3-amine
CID 83993803
benzyl N-[1-[2-(2-phenoxyphenyl)ethyl]piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 129310465
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541861
(3S)-1-(1,3-benzodioxol-5-yl)piperidin-3-amine
CID 82038534
1-(1,3-benzodioxol-5-yl)piperidin-3-ol
CID 117012804
2-amino-3-[1-(1,3-benzodioxol-5-yl)pyrrolidin-3-yl]propanoic acid
CID 83981792
benzyl (3aR,7S,7aS)-7-(1,3-benzodioxol-5-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 10045267
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574675
benzyl N-[(1R,2S)-1-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 15645376
benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 123991953

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 129310649) is benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is O=C(NN(C(=O)OCc1ccccc1)C1CCCN(c2ccc3c(c2)OCO3)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is ZUAQZMFHDRYURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c32-27(34-18-21-8-3-1-4-9-21)29-31(28(33)35-19-22-10-5-2-6-11-22)24-12-7-15-30(17-24)23-13-14-25-26(16-23)37-20-36-25/h1-6,8-11,13-14,16,24H,7,12,15,17-20H2,(H,29,32).
What are the key properties of benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 503.56 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1,3-benzodioxol-5-yl)piperidin-3-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 129310649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).