ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate

C16H21NO4 — CID 59314770

IUPACethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC(OC)C1=O
InChIInChI=1S/C16H21NO4/c1-3-21-16(19)13-10-17(11-14(20-2)15(13)18)9-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3
InChIKeyKORVWBAJSRARGN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.27
Rot. Bonds5

About ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate

ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate (PubChem CID 59314770) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate
PubChem CID59314770
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(Cc2ccccc2)CC(OC)C1=O
InChIInChI=1S/C16H21NO4/c1-3-21-16(19)13-10-17(11-14(20-2)15(13)18)9-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3
InChIKeyKORVWBAJSRARGN-UHFFFAOYSA-N
XLogP1.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
ethyl 1-[(4-methylphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23052699
ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate (CID 59314770) is ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate is CCOC(=O)C1CN(Cc2ccccc2)CC(OC)C1=O.
What is the InChIKey of ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate?
The InChIKey is KORVWBAJSRARGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-21-16(19)13-10-17(11-14(20-2)15(13)18)9-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3.
What are the key properties of ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate?
ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 59314770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).