2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H29NO5 — CID 7634317

IUPAC2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H29NO5/c1-4-27-20(25)18-12(2)19(23-13(18)3)21(26)28-11-17(24)22-8-14-5-15(9-22)7-16(6-14)10-22/h14-16,23H,4-11H2,1-3H3
InChIKeyVNAKUHKSAKMVOJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.75
Rot. Bonds6

About 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7634317) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7634317
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H29NO5/c1-4-27-20(25)18-12(2)19(23-13(18)3)21(26)28-11-17(24)22-8-14-5-15(9-22)7-16(6-14)10-22/h14-16,23H,4-11H2,1-3H3
InChIKeyVNAKUHKSAKMVOJ-UHFFFAOYSA-N
XLogP3.75
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7870333
ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7458795
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634308
diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2402550
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
ethyl 2,4-dimethyl-5-[2-(2-methylcyclopropanecarbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 2998809
2-O-ethyl 4-O-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198456
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7634317) is 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VNAKUHKSAKMVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-4-27-20(25)18-12(2)19(23-13(18)3)21(26)28-11-17(24)22-8-14-5-15(9-22)7-16(6-14)10-22/h14-16,23H,4-11H2,1-3H3.
What are the key properties of 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7634317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).