methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate

C21H31NO5 — CID 18690350

IUPACmethyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate
SMILESCOC(=O)Oc1ccc(OCCCCCCCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H31NO5/c1-25-21(24)27-19-13-11-18(12-14-19)26-17-9-4-2-3-6-10-20(23)22-15-7-5-8-16-22/h11-14H,2-10,15-17H2,1H3
InChIKeyCKDVDTXXVZPBTM-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.56
Rot. Bonds10

About methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate

methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate (PubChem CID 18690350) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate.

Molecular Properties

Compound Namemethyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate
PubChem CID18690350
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate
SMILESCOC(=O)Oc1ccc(OCCCCCCCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H31NO5/c1-25-21(24)27-19-13-11-18(12-14-19)26-17-9-4-2-3-6-10-20(23)22-15-7-5-8-16-22/h11-14H,2-10,15-17H2,1H3
InChIKeyCKDVDTXXVZPBTM-UHFFFAOYSA-N
XLogP4.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
5-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 142712233
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
4-(4-tert-butylphenoxy)-1-[4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546973
3-methyl-1-[4-[4-(4-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 108544354
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
5-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119488002
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 171138770

Frequently Asked Questions

What is the IUPAC name of methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate?
The IUPAC name of methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate (CID 18690350) is methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate.
What is the SMILES notation for methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate?
The canonical SMILES for methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate is COC(=O)Oc1ccc(OCCCCCCCC(=O)N2CCCCC2)cc1.
What is the InChIKey of methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate?
The InChIKey is CKDVDTXXVZPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-25-21(24)27-19-13-11-18(12-14-19)26-17-9-4-2-3-6-10-20(23)22-15-7-5-8-16-22/h11-14H,2-10,15-17H2,1H3.
What are the key properties of methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate?
methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate has a molecular weight of 377.48 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate is sourced from PubChem (CID 18690350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).