[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate

C21H27NO4 — CID 4844996

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H27NO4/c1-14(17-5-3-2-4-6-17)22-18(23)12-26-19(24)20-8-15-7-16(9-20)11-21(25,10-15)13-20/h2-6,14-16,25H,7-13H2,1H3,(H,22,23)
InChIKeyQRYVAOVRYCYIPY-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.74
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 4844996) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID4844996
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H27NO4/c1-14(17-5-3-2-4-6-17)22-18(23)12-26-19(24)20-8-15-7-16(9-20)11-21(25,10-15)13-20/h2-6,14-16,25H,7-13H2,1H3,(H,22,23)
InChIKeyQRYVAOVRYCYIPY-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3888157
[2-Oxo-2-(3-phenylpropylamino)ethyl] adamantane-1-carboxylate
CID 4437478
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4640016
2-(Benzylamino)-2-oxoethyl 1-adamantanecarboxylate
CID 4251907
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4530030
3-hydroxy-N-(1-phenylethyl)adamantane-1-carboxamide
CID 4877155
[2-Oxo-2-(1-phenylethylamino)ethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16300545
oxetan-3-yl 3-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyadamantane-1-carboxylate
CID 44579874
[2-(benzylamino)-2-oxoethyl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 145968469

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate (CID 4844996) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate is CC(NC(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is QRYVAOVRYCYIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-14(17-5-3-2-4-6-17)22-18(23)12-26-19(24)20-8-15-7-16(9-20)11-21(25,10-15)13-20/h2-6,14-16,25H,7-13H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 4844996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).