[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate

C21H27NO6 — CID 11728843

IUPAC[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate
SMILESCOC(=O)OC(/C=C/CCc1ccc2c(c1)OCO2)CC(=O)N1CCCCC1
InChIInChI=1S/C21H27NO6/c1-25-21(24)28-17(14-20(23)22-11-5-2-6-12-22)8-4-3-7-16-9-10-18-19(13-16)27-15-26-18/h4,8-10,13,17H,2-3,5-7,11-12,14-15H2,1H3/b8-4+
InChIKeyPIPUQMSPTPIKEU-XBXARRHUSA-N
MW389.45 g/mol
LogP3.46
Rot. Bonds7

About [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate

[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate (PubChem CID 11728843) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate
PubChem CID11728843
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate
SMILESCOC(=O)OC(/C=C/CCc1ccc2c(c1)OCO2)CC(=O)N1CCCCC1
InChIInChI=1S/C21H27NO6/c1-25-21(24)28-17(14-20(23)22-11-5-2-6-12-22)8-4-3-7-16-9-10-18-19(13-16)27-15-26-18/h4,8-10,13,17H,2-3,5-7,11-12,14-15H2,1H3/b8-4+
InChIKeyPIPUQMSPTPIKEU-XBXARRHUSA-N
XLogP3.46
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
4-(1,3-benzodioxol-5-ylmethyl)-1-piperidin-1-ylhex-2-en-1-one
CID 73153081
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
2-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-ylethanone
CID 28586266
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111846233
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
3-(1,3-benzodioxol-5-yl)-1-(3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl)propan-1-one
CID 56746185
2-(1,3-benzodioxol-5-yl)-1-[(4S)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]ethanone
CID 95729712
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775

Frequently Asked Questions

What is the IUPAC name of [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate?
The IUPAC name of [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate (CID 11728843) is [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate.
What is the SMILES notation for [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate?
The canonical SMILES for [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate is COC(=O)OC(/C=C/CCc1ccc2c(c1)OCO2)CC(=O)N1CCCCC1.
What is the InChIKey of [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate?
The InChIKey is PIPUQMSPTPIKEU-XBXARRHUSA-N. The full InChI is InChI=1S/C21H27NO6/c1-25-21(24)28-17(14-20(23)22-11-5-2-6-12-22)8-4-3-7-16-9-10-18-19(13-16)27-15-26-18/h4,8-10,13,17H,2-3,5-7,11-12,14-15H2,1H3/b8-4+.
What are the key properties of [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate?
[(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate has a molecular weight of 389.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-(1,3-benzodioxol-5-yl)-1-oxo-1-piperidin-1-ylhept-4-en-3-yl] methyl carbonate is sourced from PubChem (CID 11728843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).