benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C18H23NO5 — CID 10449485

IUPACbenzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H23NO5/c1-2-23-17(21)12-16(20)15-8-10-19(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyHSYRPXCJJXOCKE-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.56
Rot. Bonds6

About benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 10449485) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID10449485
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namebenzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H23NO5/c1-2-23-17(21)12-16(20)15-8-10-19(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyHSYRPXCJJXOCKE-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.56
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

1-Carbobenzoxy-4-piperidinecarboxylic Acid
CID 736489
Benzyl 4-oxopiperidine-1-carboxylate
CID 643496
1-((Benzyloxy)carbonyl)piperidine-3-carboxylic acid
CID 234339
1-Benzyloxycarbonyl-3-piperidone
CID 1514169
Benzyl 4-(methoxycarbamoyl)piperidine-1-carboxylate
CID 1484895
benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate
CID 2776131
N-Cbz-4-piperidineacetic acid
CID 1502086
Benzyl 4-formylpiperidine-1-carboxylate
CID 2776272
1-Benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 15043278
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-[hexyl(phenylmethoxycarbonyl)amino]piperidine-1,3-dicarboxylate
CID 44534575

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 10449485) is benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is HSYRPXCJJXOCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-23-17(21)12-16(20)15-8-10-19(11-9-15)18(22)24-13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3.
What are the key properties of benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 10449485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).