[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

C25H32N2O5 — CID 55943918

IUPAC[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32N2O5/c1-15-2-4-19(5-3-15)26-22(29)14-32-23(30)21-9-20(28)13-27(21)24(31)25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-18,20-21,28H,6-14H2,1H3,(H,26,29)/t16?,17?,18?,20?,21-,25?/m0/s1
InChIKeyTXWLSYBHARFVHD-DJRNKJEWSA-N
MW440.54 g/mol
LogP2.65
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55943918) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55943918
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H32N2O5/c1-15-2-4-19(5-3-15)26-22(29)14-32-23(30)21-9-20(28)13-27(21)24(31)25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-18,20-21,28H,6-14H2,1H3,(H,26,29)/t16?,17?,18?,20?,21-,25?/m0/s1
InChIKeyTXWLSYBHARFVHD-DJRNKJEWSA-N
XLogP2.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944514
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944162
[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55936399
[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943928
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55944843
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934854
benzyl 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 4857905
(4-methoxycarbonylphenyl)methyl (2S,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 27933122
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55391849
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934855
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55943769
(3-methylquinoxalin-2-yl)methyl (2R,4R)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 39967337

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 55943918) is [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(O)CN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is TXWLSYBHARFVHD-DJRNKJEWSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-15-2-4-19(5-3-15)26-22(29)14-32-23(30)21-9-20(28)13-27(21)24(31)25-10-16-6-17(11-25)8-18(7-16)12-25/h2-5,16-18,20-21,28H,6-14H2,1H3,(H,26,29)/t16?,17?,18?,20?,21-,25?/m0/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).