ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate

C21H31NO3 — CID 4775331

IUPACethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C=CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H31NO3/c1-2-25-20(24)18-3-6-22(7-4-18)8-5-19(23)21-12-15-9-16(13-21)11-17(10-15)14-21/h5,8,15-18H,2-4,6-7,9-14H2,1H3
InChIKeyYPWSPPDBAOFPKE-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.56
Rot. Bonds5

About ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate

ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate (PubChem CID 4775331) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate
PubChem CID4775331
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nameethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C=CC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H31NO3/c1-2-25-20(24)18-3-6-22(7-4-18)8-5-19(23)21-12-15-9-16(13-21)11-17(10-15)14-21/h5,8,15-18H,2-4,6-7,9-14H2,1H3
InChIKeyYPWSPPDBAOFPKE-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate
CID 5083374
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-(2-oxoethenyl)piperidine-4-carboxylate
CID 141323872
ethyl 1-formyloxypiperidine-4-carboxylate
CID 175375218
[2-(1-adamantyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23885317
ethyl 1-methanidylpiperidine-4-carboxylate
CID 21030013
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-(3-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 64685754
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate (CID 4775331) is ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C=CC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
The InChIKey is YPWSPPDBAOFPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-2-25-20(24)18-3-6-22(7-4-18)8-5-19(23)21-12-15-9-16(13-21)11-17(10-15)14-21/h5,8,15-18H,2-4,6-7,9-14H2,1H3.
What are the key properties of ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate?
ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1-adamantyl)-3-oxoprop-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 4775331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).