(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate

C25H27NO4 — CID 16575590

IUPAC(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
SMILESO=C(Nc1ccccc1)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C25H27NO4/c27-22(26-20-9-5-2-6-10-20)21(19-7-3-1-4-8-19)30-23(28)24-12-17-11-18(13-24)15-25(29,14-17)16-24/h1-10,17-18,21,29H,11-16H2,(H,26,27)
InChIKeyNGDNQTQMDDQNGZ-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.24
Rot. Bonds5

About (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate

(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate (PubChem CID 16575590) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
PubChem CID16575590
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate
SMILESO=C(Nc1ccccc1)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C25H27NO4/c27-22(26-20-9-5-2-6-10-20)21(19-7-3-1-4-8-19)30-23(28)24-12-17-11-18(13-24)15-25(29,14-17)16-24/h1-10,17-18,21,29H,11-16H2,(H,26,27)
InChIKeyNGDNQTQMDDQNGZ-UHFFFAOYSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] adamantane-1-carboxylate
CID 42524321
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947500
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328379
2-(3-hydroxy-1-adamantyl)-N-phenylacetamide
CID 18104229
1-[(5R,7R)-3-hydroxyadamantane-1-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 98512410
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
9H-fluoren-9-yl 3-hydroxyadamantane-1-carboxylate
CID 3600139
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-hydroxyadamantane-1-carboxylate
CID 18091698
[2-(3-chloroanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98306321

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate (CID 16575590) is (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate is O=C(Nc1ccccc1)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1ccccc1.
What is the InChIKey of (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate?
The InChIKey is NGDNQTQMDDQNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4/c27-22(26-20-9-5-2-6-10-20)21(19-7-3-1-4-8-19)30-23(28)24-12-17-11-18(13-24)15-25(29,14-17)16-24/h1-10,17-18,21,29H,11-16H2,(H,26,27).
What are the key properties of (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate?
(2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxo-1-phenylethyl) 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 16575590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).