[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C22H27NO6 — CID 7458908

IUPAC[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C22H27NO6/c1-13-3-4-16(19(25)28-2)6-17(13)23-18(24)11-29-20(26)21-7-14-5-15(8-21)10-22(27,9-14)12-21/h3-4,6,14-15,27H,5,7-12H2,1-2H3,(H,23,24)/t14-,15+,21?,22?
InChIKeyVHXTWGWXFFTABZ-BXBLUCELSA-N
MW401.46 g/mol
LogP2.59
Rot. Bonds5

About [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7458908) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7458908
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1
InChIInChI=1S/C22H27NO6/c1-13-3-4-16(19(25)28-2)6-17(13)23-18(24)11-29-20(26)21-7-14-5-15(8-21)10-22(27,9-14)12-21/h3-4,6,14-15,27H,5,7-12H2,1-2H3,(H,23,24)/t14-,15+,21?,22?
InChIKeyVHXTWGWXFFTABZ-BXBLUCELSA-N
XLogP2.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

dimethyl 2-[[2-(3-hydroxyadamantane-1-carbonyl)oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 3000178
methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate
CID 9378234
[2-(3,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470768
dimethyl 2-[[2-[(5R,7R)-3-acetamidoadamantane-1-carbonyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 98365558
methyl 3-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methylbenzoate
CID 7863945
[2-(4-carbamoylanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 3894790
[2-(4-acetamidoanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4543424
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7471302
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
CID 4572658
[2-(3-methoxyanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470795
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98318791
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943928

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7458908) is [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1.
What is the InChIKey of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is VHXTWGWXFFTABZ-BXBLUCELSA-N. The full InChI is InChI=1S/C22H27NO6/c1-13-3-4-16(19(25)28-2)6-17(13)23-18(24)11-29-20(26)21-7-14-5-15(8-21)10-22(27,9-14)12-21/h3-4,6,14-15,27H,5,7-12H2,1-2H3,(H,23,24)/t14-,15+,21?,22?.
What are the key properties of [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7458908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).