[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate

C22H29NO3 — CID 8518436

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H29NO3/c1-13(2)18-5-3-4-6-19(18)23-20(24)12-26-22(25)21-16-8-14-7-15(10-16)11-17(21)9-14/h3-6,13-17,21H,7-12H2,1-2H3,(H,23,24)
InChIKeyDRPMSJFHPKCLJL-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.36
Rot. Bonds5

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate (PubChem CID 8518436) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate
PubChem CID8518436
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H29NO3/c1-13(2)18-5-3-4-6-19(18)23-20(24)12-26-22(25)21-16-8-14-7-15(10-16)11-17(21)9-14/h3-6,13-17,21H,7-12H2,1-2H3,(H,23,24)
InChIKeyDRPMSJFHPKCLJL-UHFFFAOYSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] cyclopropanecarboxylate
CID 2488778
[2-(2-benzylanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8519160
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] adamantane-2-carboxylate
CID 8518380
[2-(2,6-dichloroanilino)-2-oxoethyl] adamantane-2-carboxylate
CID 8518626
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834198
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
CID 2567186
2-(2-aminoethoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 79463489
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2S)-2-phenoxypropanoate
CID 2385789
2-phenoxy-N-(2-propan-2-ylphenyl)acetamide
CID 723304
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2425213

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate (CID 8518436) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate?
The InChIKey is DRPMSJFHPKCLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13(2)18-5-3-4-6-19(18)23-20(24)12-26-22(25)21-16-8-14-7-15(10-16)11-17(21)9-14/h3-6,13-17,21H,7-12H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8518436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).