[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C26H34N2O4 — CID 55401881

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N2O4/c1-17-5-2-3-6-21(17)15-27-23(29)16-32-24(30)22-7-4-8-28(22)25(31)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-3,5-6,18-20,22H,4,7-16H2,1H3,(H,27,29)
InChIKeyFNGGGNVRIIYWMJ-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.36
Rot. Bonds6

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55401881) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55401881
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCc1ccccc1CNC(=O)COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H34N2O4/c1-17-5-2-3-6-21(17)15-27-23(29)16-32-24(30)22-7-4-8-28(22)25(31)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-3,5-6,18-20,22H,4,7-16H2,1H3,(H,27,29)
InChIKeyFNGGGNVRIIYWMJ-UHFFFAOYSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794326
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794321
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24649931
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 9491805
cis-[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230512
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55479377
1-adamantyl-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856249
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 25487545
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581114
1-(adamantane-1-carbonyl)-N-[(2-methoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 55343704

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55401881) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is Cc1ccccc1CNC(=O)COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is FNGGGNVRIIYWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-17-5-2-3-6-21(17)15-27-23(29)16-32-24(30)22-7-4-8-28(22)25(31)26-12-18-9-19(13-26)11-20(10-18)14-26/h2-3,5-6,18-20,22H,4,7-16H2,1H3,(H,27,29).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55401881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).