ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate

C18H25NO2 — CID 69363280

IUPACethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c(C)[nH]1
InChIInChI=1S/C18H25NO2/c1-3-21-17(20)16-7-15(11(2)19-16)18-8-12-4-13(9-18)6-14(5-12)10-18/h7,12-14,19H,3-6,8-10H2,1-2H3
InChIKeyDIXLIKHNRKZNQV-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.97
Rot. Bonds3

About ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate

ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 69363280) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate
PubChem CID69363280
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c(C)[nH]1
InChIInChI=1S/C18H25NO2/c1-3-21-17(20)16-7-15(11(2)19-16)18-8-12-4-13(9-18)6-14(5-12)10-18/h7,12-14,19H,3-6,8-10H2,1-2H3
InChIKeyDIXLIKHNRKZNQV-UHFFFAOYSA-N
XLogP3.97
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
CID 21075142
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
CID 22134803
ethyl 5-[3-(1-adamantyl)-4-phenylmethoxyphenyl]-1H-indole-2-carboxylate
CID 22134793
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
ethyl 4-[(Z)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10502769
ethyl 4-[(E)-2-[3-(1-adamantyl)-4-methoxyphenyl]prop-1-enyl]benzoate
CID 10741296
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate
CID 115586997
ethyl 5-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873834
3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate (CID 69363280) is ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c(C)[nH]1.
What is the InChIKey of ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is DIXLIKHNRKZNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-21-17(20)16-7-15(11(2)19-16)18-8-12-4-13(9-18)6-14(5-12)10-18/h7,12-14,19H,3-6,8-10H2,1-2H3.
What are the key properties of ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 69363280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).