1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate

C22H23NO4 — CID 102490414

IUPAC1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1N1C(=O)C=CC1=O
InChIInChI=1S/C22H23NO4/c24-19-5-6-20(25)23(19)18-4-2-1-3-17(18)21(26)27-13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,14-16H,7-13H2
InChIKeyMSFVZCDDKQSVDX-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.49
Rot. Bonds4

About 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate

1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate (PubChem CID 102490414) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate
PubChem CID102490414
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1N1C(=O)C=CC1=O
InChIInChI=1S/C22H23NO4/c24-19-5-6-20(25)23(19)18-4-2-1-3-17(18)21(26)27-13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,14-16H,7-13H2
InChIKeyMSFVZCDDKQSVDX-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(adamantane-1-carbonylamino)benzoate
CID 2827422
Ethyl 2-(adamantanylcarbonylamino)benzoate
CID 2787170
methyl 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
CID 286517
4-Benzoylbenzyl 2-(acetylamino)benzoate
CID 1262376
Benzhydryl 2-(propanoylamino)benzoate
CID 1309991
butyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3732703
isobutyl 2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)benzoate
CID 3763617
1-oxo-1-phenylpropan-2-yl 2-(1,3-dioxooctahydro-4,6-ethenocyclopropa[f]isoindol-2(1H)-yl)benzoate
CID 5142564
Anthranilic acid, N-(1-adamantanoyl)-
CID 2847479
4-Benzoylbenzyl 2-(propionylamino)benzoate
CID 2302025
Methyl 2-[(3,8-dimethyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carbonyl)amino]benzoate
CID 16008321
[1-(3-Phenylpropyl)piperidin-3-yl]methyl 2-(2,5-dioxo-3-prop-2-enylpyrrolidin-1-yl)benzoate
CID 44348101

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate?
The IUPAC name of 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate (CID 102490414) is 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate.
What is the SMILES notation for 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate?
The canonical SMILES for 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate is O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccccc1N1C(=O)C=CC1=O.
What is the InChIKey of 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate?
The InChIKey is MSFVZCDDKQSVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c24-19-5-6-20(25)23(19)18-4-2-1-3-17(18)21(26)27-13-22-10-14-7-15(11-22)9-16(8-14)12-22/h1-6,14-16H,7-13H2.
What are the key properties of 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate?
1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate has a molecular weight of 365.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-(2,5-dioxopyrrol-1-yl)benzoate is sourced from PubChem (CID 102490414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).