tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate

C22H31NO6 — CID 77191338

IUPACtert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate
SMILESCOCCOc1ccc(C=CC(=O)N2CCCCC2)c(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO6/c1-22(2,3)29-21(25)28-19-16-18(27-15-14-26-4)10-8-17(19)9-11-20(24)23-12-6-5-7-13-23/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyUNIULJNRYDVAEA-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate

tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate (PubChem CID 77191338) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate
PubChem CID77191338
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Nametert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate
SMILESCOCCOc1ccc(C=CC(=O)N2CCCCC2)c(OC(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO6/c1-22(2,3)29-21(25)28-19-16-18(27-15-14-26-4)10-8-17(19)9-11-20(24)23-12-6-5-7-13-23/h8-11,16H,5-7,12-15H2,1-4H3
InChIKeyUNIULJNRYDVAEA-UHFFFAOYSA-N
XLogP4.05
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate
CID 134471791
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
ethyl (E)-3-[2-(cyclohexylmethoxy)-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 86617650
methyl 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754985
3-[4-(2-methoxyethoxy)-2-phenylmethoxyphenyl]prop-2-enoic acid
CID 68550256
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
(2E,4E)-5-(2,4-dimethoxyphenyl)-4-methyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 73389413
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630

Frequently Asked Questions

What is the IUPAC name of tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate?
The IUPAC name of tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate (CID 77191338) is tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate?
The canonical SMILES for tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate is COCCOc1ccc(C=CC(=O)N2CCCCC2)c(OC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate?
The InChIKey is UNIULJNRYDVAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6/c1-22(2,3)29-21(25)28-19-16-18(27-15-14-26-4)10-8-17(19)9-11-20(24)23-12-6-5-7-13-23/h8-11,16H,5-7,12-15H2,1-4H3.
What are the key properties of tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate?
tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate has a molecular weight of 405.49 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [5-(2-methoxyethoxy)-2-(3-oxo-3-piperidin-1-ylprop-1-enyl)phenyl] carbonate is sourced from PubChem (CID 77191338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).