[2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C21H27NO5 — CID 4854517

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C21H27NO5/c1-2-26-17-6-4-3-5-16(17)22-18(23)12-27-19(24)20-8-14-7-15(9-20)11-21(25,10-14)13-20/h3-6,14-15,25H,2,7-13H2,1H3,(H,22,23)
InChIKeyBYWKUADVTOKDEU-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.90
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4854517) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4854517
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C21H27NO5/c1-2-26-17-6-4-3-5-16(17)22-18(23)12-27-19(24)20-8-14-7-15(9-20)11-21(25,10-14)13-20/h3-6,14-15,25H,2,7-13H2,1H3,(H,22,23)
InChIKeyBYWKUADVTOKDEU-UHFFFAOYSA-N
XLogP2.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 4854517) is [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CCOc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is BYWKUADVTOKDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-2-26-17-6-4-3-5-16(17)22-18(23)12-27-19(24)20-8-14-7-15(9-20)11-21(25,10-14)13-20/h3-6,14-15,25H,2,7-13H2,1H3,(H,22,23).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4854517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).