[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate

C18H23NO3 — CID 7695381

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H23NO3/c20-16(15-2-1-3-19-15)11-22-17(21)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,19H,4-11H2
InChIKeyUOILAHLEXUNHAR-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.35
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate (PubChem CID 7695381) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate
PubChem CID7695381
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C18H23NO3/c20-16(15-2-1-3-19-15)11-22-17(21)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,19H,4-11H2
InChIKeyUOILAHLEXUNHAR-UHFFFAOYSA-N
XLogP3.35
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846800
[2-(1-adamantylmethylamino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550624
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695233
phenacyl 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate
CID 9127158
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-hydroxycyclopentane-1-carboxylate
CID 154858942
phenacyl 2-[(5R,7R)-3-bromo-1-adamantyl]acetate
CID 98292289
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695749
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251646
[2-(N-cyclohexylanilino)-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695229
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-tert-butylphenoxy)acetate
CID 7855476
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(5R,9R)-7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 9110126
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-(benzenesulfonyl)cyclopentane-1-carboxylate
CID 26061559

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate (CID 7695381) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate is O=C(CC12CC3CC(CC(C3)C1)C2)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate?
The InChIKey is UOILAHLEXUNHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c20-16(15-2-1-3-19-15)11-22-17(21)10-18-7-12-4-13(8-18)6-14(5-12)9-18/h1-3,12-14,19H,4-11H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate has a molecular weight of 301.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7695381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).