benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate

C21H22N2O6 — CID 134786884

IUPACbenzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)CC(O)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c24-17-10-22(9-16-6-7-18-19(8-16)29-14-28-18)20(25)12-23(11-17)21(26)27-13-15-4-2-1-3-5-15/h1-8,17,24H,9-14H2
InChIKeyWEGBYJARGWKYCE-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.76
Rot. Bonds4

About benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate

benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 134786884) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID134786884
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namebenzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)CC(O)CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c24-17-10-22(9-16-6-7-18-19(8-16)29-14-28-18)20(25)12-23(11-17)21(26)27-13-15-4-2-1-3-5-15/h1-8,17,24H,9-14H2
InChIKeyWEGBYJARGWKYCE-UHFFFAOYSA-N
XLogP1.76
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97283511
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
dibenzyl 3-(1,3-benzodioxol-5-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 118541861
(6R)-4-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
CID 26133439
4-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)morpholin-3-one
CID 117008957
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
benzyl 4-(oxetan-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 177125116
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
benzyl (1S)-4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576897
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
CID 91899496

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate (CID 134786884) is benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate is O=C1CN(C(=O)OCc2ccccc2)CC(O)CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is WEGBYJARGWKYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c24-17-10-22(9-16-6-7-18-19(8-16)29-14-28-18)20(25)12-23(11-17)21(26)27-13-15-4-2-1-3-5-15/h1-8,17,24H,9-14H2.
What are the key properties of benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134786884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).