[2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C26H33NO4 — CID 4596297

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H33NO4/c1-2-17-5-7-21(8-6-17)23(28)16-31-24(29)22-4-3-9-27(22)25(30)26-13-18-10-19(14-26)12-20(11-18)15-26/h5-8,18-20,22H,2-4,9-16H2,1H3
InChIKeyFGOAFPRNFTVWNW-UHFFFAOYSA-N
MW423.55 g/mol
LogP4.18
Rot. Bonds6

About [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 4596297) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID4596297
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCCc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C26H33NO4/c1-2-17-5-7-21(8-6-17)23(28)16-31-24(29)22-4-3-9-27(22)25(30)26-13-18-10-19(14-26)12-20(11-18)15-26/h5-8,18-20,22H,2-4,9-16H2,1H3
InChIKeyFGOAFPRNFTVWNW-UHFFFAOYSA-N
XLogP4.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 4596297) is [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is CCc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is FGOAFPRNFTVWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-2-17-5-7-21(8-6-17)23(28)16-31-24(29)22-4-3-9-27(22)25(30)26-13-18-10-19(14-26)12-20(11-18)15-26/h5-8,18-20,22H,2-4,9-16H2,1H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 4596297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).