diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C23H30BrNO6 — CID 2402550

IUPACdiethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C(=O)OCC)c1C
InChIInChI=1S/C23H30BrNO6/c1-4-29-19(26)17-13(3)18(20(27)30-5-2)25-16(17)11-31-21(28)22-7-14-6-15(8-22)10-23(24,9-14)12-22/h14-15,25H,4-12H2,1-3H3/t14-,15+,22?,23?
InChIKeyZOGOYIBZYSPFJC-CBKSTNSXSA-N
MW496.40 g/mol
LogP4.45
Rot. Bonds7

About diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2402550) has the molecular formula C23H30BrNO6 and a molecular weight of 496.40 g/mol. Its IUPAC name is diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2402550
Molecular FormulaC23H30BrNO6
Molecular Weight496.40 g/mol
Exact Mass495.13
IUPAC Namediethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C(=O)OCC)c1C
InChIInChI=1S/C23H30BrNO6/c1-4-29-19(26)17-13(3)18(20(27)30-5-2)25-16(17)11-31-21(28)22-7-14-6-15(8-22)10-23(24,9-14)12-22/h14-15,25H,4-12H2,1-3H3/t14-,15+,22?,23?
InChIKeyZOGOYIBZYSPFJC-CBKSTNSXSA-N
XLogP4.45
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 5-[2-[(5S,7R)-3-hydroxyadamantane-1-carbonyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7458795
diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98161860
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
ethyl 4-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7870333
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7458841
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4218406
[2-(ethylcarbamoylamino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 23350592
ethyl (4R)-6-[[(5S,7S)-3-chloroadamantane-1-carbonyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23310488

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 2402550) is diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is ZOGOYIBZYSPFJC-CBKSTNSXSA-N. The full InChI is InChI=1S/C23H30BrNO6/c1-4-29-19(26)17-13(3)18(20(27)30-5-2)25-16(17)11-31-21(28)22-7-14-6-15(8-22)10-23(24,9-14)12-22/h14-15,25H,4-12H2,1-3H3/t14-,15+,22?,23?.
What are the key properties of diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 496.40 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(5S,7R)-3-bromoadamantane-1-carbonyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2402550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).