[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C21H26ClNO4 — CID 3888157

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO4/c22-17-3-1-14(2-4-17)5-6-23-18(24)12-27-19(25)20-8-15-7-16(9-20)11-21(26,10-15)13-20/h1-4,15-16,26H,5-13H2,(H,23,24)
InChIKeyUYQXCHTVTHRAKH-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.87
Rot. Bonds6

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 3888157) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID3888157
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H26ClNO4/c22-17-3-1-14(2-4-17)5-6-23-18(24)12-27-19(25)20-8-15-7-16(9-20)11-21(26,10-15)13-20/h1-4,15-16,26H,5-13H2,(H,23,24)
InChIKeyUYQXCHTVTHRAKH-UHFFFAOYSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
N-[2-(4-chlorophenyl)ethyl]-3-hydroxyadamantane-1-carboxamide
CID 16271770
4-[(1-Adamantylmethyl)amino]-3-(4-chlorobenzyl)-4-oxobutanoic acid
CID 4920603
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3258363
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458774
[2-(1-Adamantylmethylamino)-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718239
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7923225
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114163
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114164
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114253
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8114254
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8380815

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 3888157) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is UYQXCHTVTHRAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4/c22-17-3-1-14(2-4-17)5-6-23-18(24)12-27-19(25)20-8-15-7-16(9-20)11-21(26,10-15)13-20/h1-4,15-16,26H,5-13H2,(H,23,24).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 391.90 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 3888157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).