benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate

C21H27NO5 — CID 146163469

IUPACbenzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate
SMILESCOC(=O)/C=C/CCCCC1CCCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H27NO5/c1-26-19(23)14-8-3-2-7-12-18-13-9-15-22(20(18)24)21(25)27-16-17-10-5-4-6-11-17/h4-6,8,10-11,14,18H,2-3,7,9,12-13,15-16H2,1H3/b14-8+
InChIKeyYAJXUBHYIZKYDX-RIYZIHGNSA-N
MW373.45 g/mol
LogP3.85
Rot. Bonds8

About benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate

benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate (PubChem CID 146163469) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate
PubChem CID146163469
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Namebenzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate
SMILESCOC(=O)/C=C/CCCCC1CCCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C21H27NO5/c1-26-19(23)14-8-3-2-7-12-18-13-9-15-22(20(18)24)21(25)27-16-17-10-5-4-6-11-17/h4-6,8,10-11,14,18H,2-3,7,9,12-13,15-16H2,1H3/b14-8+
InChIKeyYAJXUBHYIZKYDX-RIYZIHGNSA-N
XLogP3.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Piperocaine
CID 10782
3-((S)-1-Propyl-piperidin-3-yl)-benzoic acid methyl ester
CID 10355305
1-((Benzyloxy)carbonyl)piperidine-3-carboxylic acid
CID 234339
I3-4-Methylpiperidinopropyl benzoate hydrochloride
CID 3060661
(4-Morpholin-4-yl-4-oxobutyl) benzoate
CID 658750
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4061270
N-Cbz-4-piperidineacetic acid
CID 1502086
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
1-(Ethoxycarbonyl)-3-methoxy-3-phenyl-2-piperidinone
CID 137301
[2-(4-Benzylpiperidin-1-yl)-2-oxoethyl] benzoate
CID 4287440
[1-(3-Phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate
CID 57390841
2-Benzyl 6-methyl 2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 393313

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate (CID 146163469) is benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate is COC(=O)/C=C/CCCCC1CCCN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate?
The InChIKey is YAJXUBHYIZKYDX-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H27NO5/c1-26-19(23)14-8-3-2-7-12-18-13-9-15-22(20(18)24)21(25)27-16-17-10-5-4-6-11-17/h4-6,8,10-11,14,18H,2-3,7,9,12-13,15-16H2,1H3/b14-8+.
What are the key properties of benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate?
benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(E)-7-methoxy-7-oxohept-5-enyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 146163469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).