[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

C20H23BrN2O5 — CID 4841465

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23BrN2O5/c21-14-1-2-16(24)15(6-14)18(26)28-10-17(25)22-19(27)23-20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13,24H,3-5,7-10H2,(H2,22,23,25,27)
InChIKeyWGTZTLSYNDUJMJ-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.11
Rot. Bonds4

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 4841465) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
PubChem CID4841465
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23BrN2O5/c21-14-1-2-16(24)15(6-14)18(26)28-10-17(25)22-19(27)23-20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13,24H,3-5,7-10H2,(H2,22,23,25,27)
InChIKeyWGTZTLSYNDUJMJ-UHFFFAOYSA-N
XLogP3.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786029
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525432
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 16527888
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
[2-(tert-butylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630341
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418709
[2-(2-methoxyethylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365593
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2,4-difluoro-5-(2-oxoimidazolidin-1-yl)benzoate
CID 155968598
[2-(1-adamantylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535361

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate (CID 4841465) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)ccc1O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is WGTZTLSYNDUJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c21-14-1-2-16(24)15(6-14)18(26)28-10-17(25)22-19(27)23-20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,6,11-13,24H,3-5,7-10H2,(H2,22,23,25,27).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 451.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 4841465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).