[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate

C24H31NO4 — CID 8519422

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C24H31NO4/c1-14(2)7-22(27)25-20-5-3-17(4-6-20)21(26)13-29-24(28)23-18-9-15-8-16(11-18)12-19(23)10-15/h3-6,14-16,18-19,23H,7-13H2,1-2H3,(H,25,27)
InChIKeyDPEYZUBVPVMTLR-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.47
Rot. Bonds7

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate (PubChem CID 8519422) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
PubChem CID8519422
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C24H31NO4/c1-14(2)7-22(27)25-20-5-3-17(4-6-20)21(26)13-29-24(28)23-18-9-15-8-16(11-18)12-19(23)10-15/h3-6,14-16,18-19,23H,7-13H2,1-2H3,(H,25,27)
InChIKeyDPEYZUBVPVMTLR-UHFFFAOYSA-N
XLogP4.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020252
N-[4-(3-methylbutanoylamino)phenyl]adamantane-2-carboxamide
CID 55546131
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932315
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] thiane-2-carboxylate
CID 166208401
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7988012
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] furan-3-carboxylate
CID 46648836
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 7760486

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate (CID 8519422) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate?
The InChIKey is DPEYZUBVPVMTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-14(2)7-22(27)25-20-5-3-17(4-6-20)21(26)13-29-24(28)23-18-9-15-8-16(11-18)12-19(23)10-15/h3-6,14-16,18-19,23H,7-13H2,1-2H3,(H,25,27).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] adamantane-2-carboxylate is sourced from PubChem (CID 8519422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).