ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate

C19H29NO3 — CID 4060018

IUPACethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C19H29NO3/c1-2-23-17(21)16-4-3-5-20(12-16)18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-16H,2-12H2,1H3
InChIKeyIQYWRKSALNVHLD-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.00
Rot. Bonds3

About ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate

ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate (PubChem CID 4060018) has the molecular formula C19H29NO3 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate
PubChem CID4060018
Molecular FormulaC19H29NO3
Molecular Weight319.45 g/mol
Exact Mass319.21
IUPAC Nameethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C19H29NO3/c1-2-23-17(21)16-4-3-5-20(12-16)18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-16H,2-12H2,1H3
InChIKeyIQYWRKSALNVHLD-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 ≤ 500319.45
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-3-carboxylate?
The IUPAC name of ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate (CID 4060018) is ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate?
The InChIKey is IQYWRKSALNVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-23-17(21)16-4-3-5-20(12-16)18(22)19-9-13-6-14(10-19)8-15(7-13)11-19/h13-16H,2-12H2,1H3.
What are the key properties of ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate?
ethyl 1-(adamantane-1-carbonyl)piperidine-3-carboxylate has a molecular weight of 319.45 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-3-carboxylate is sourced from PubChem (CID 4060018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).