[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate

C21H26N2O4 — CID 46813921

IUPAC[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate
SMILESCNC(=O)NC(=O)C(OC(=O)C1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-22-21(26)23-19(24)18(14-5-3-2-4-6-14)27-20(25)17-15-8-12-7-13(10-15)11-16(17)9-12/h2-6,12-13,15-18H,7-11H2,1H3,(H2,22,23,24,26)
InChIKeyPQCHKKPTNCKTDN-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.80
Rot. Bonds4

About [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate

[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate (PubChem CID 46813921) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate
PubChem CID46813921
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate
SMILESCNC(=O)NC(=O)C(OC(=O)C1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C21H26N2O4/c1-22-21(26)23-19(24)18(14-5-3-2-4-6-14)27-20(25)17-15-8-12-7-13(10-15)11-16(17)9-12/h2-6,12-13,15-18H,7-11H2,1H3,(H2,22,23,24,26)
InChIKeyPQCHKKPTNCKTDN-UHFFFAOYSA-N
XLogP2.80
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1-adamantyl)acetate
CID 7695835
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
1-O-methyl 4-O-[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] benzene-1,4-dicarboxylate
CID 7239688
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-2-carboxylate
CID 2674820
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7478175
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-1-propanoylpiperidine-3-carboxylate
CID 94406897
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744502
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017829

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate (CID 46813921) is [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate is CNC(=O)NC(=O)C(OC(=O)C1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate?
The InChIKey is PQCHKKPTNCKTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-22-21(26)23-19(24)18(14-5-3-2-4-6-14)27-20(25)17-15-8-12-7-13(10-15)11-16(17)9-12/h2-6,12-13,15-18H,7-11H2,1H3,(H2,22,23,24,26).
What are the key properties of [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate?
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] adamantane-2-carboxylate is sourced from PubChem (CID 46813921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).