ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate

C19H29NO3 — CID 585328

IUPACethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H29NO3/c1-2-23-17(21)16-3-5-20(6-4-16)18(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,2-12H2,1H3
InChIKeyHVGLFLIESXIOPR-UHFFFAOYSA-N
MW319.44 g/mol
LogP3.00
Rot. Bonds3

About ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate

ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate (PubChem CID 585328) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate
PubChem CID585328
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Nameethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H29NO3/c1-2-23-17(21)16-3-5-20(6-4-16)18(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,2-12H2,1H3
InChIKeyHVGLFLIESXIOPR-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate (CID 585328) is ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is HVGLFLIESXIOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-23-17(21)16-3-5-20(6-4-16)18(22)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,2-12H2,1H3.
What are the key properties of ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate?
ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 319.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(adamantane-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 585328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).