[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C26H31NO5 — CID 55561865

IUPAC[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CCO2
InChIInChI=1S/C26H31NO5/c28-22(19-3-4-23-20(11-19)5-7-31-23)15-32-24(29)21-2-1-6-27(21)25(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h3-4,11,16-18,21H,1-2,5-10,12-15H2
InChIKeyQMCJNDMIESEYKQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.55
Rot. Bonds5

About [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55561865) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55561865
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CCO2
InChIInChI=1S/C26H31NO5/c28-22(19-3-4-23-20(11-19)5-7-31-23)15-32-24(29)21-2-1-6-27(21)25(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h3-4,11,16-18,21H,1-2,5-10,12-15H2
InChIKeyQMCJNDMIESEYKQ-UHFFFAOYSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794321
oxan-2-ylmethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 78769421
[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55481645
(3-carbamoylphenyl) 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55828983
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46794326
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55323353
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-(3-methylphenoxy)ethyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 24649931
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55479377
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 46623763

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 55561865) is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)CCO2.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QMCJNDMIESEYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c28-22(19-3-4-23-20(11-19)5-7-31-23)15-32-24(29)21-2-1-6-27(21)25(30)26-12-16-8-17(13-26)10-18(9-16)14-26/h3-4,11,16-18,21H,1-2,5-10,12-15H2.
What are the key properties of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 437.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55561865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).