ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate

C21H31NO5 — CID 5083374

IUPACethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H31NO5/c1-2-26-19(24)17-3-5-22(6-4-17)18(23)13-27-20(25)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3
InChIKeyIKMZWYMEBIQPLU-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.55
Rot. Bonds5

About ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate (PubChem CID 5083374) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate
PubChem CID5083374
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H31NO5/c1-2-26-19(24)17-3-5-22(6-4-17)18(23)13-27-20(25)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3
InChIKeyIKMZWYMEBIQPLU-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate (CID 5083374) is ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate?
The InChIKey is IKMZWYMEBIQPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-2-26-19(24)17-3-5-22(6-4-17)18(23)13-27-20(25)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3.
What are the key properties of ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(adamantane-1-carbonyloxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 5083374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).