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

C17H23NO2 — CID 21075142

IUPACethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c[nH]1
InChIInChI=1S/C17H23NO2/c1-2-20-16(19)15-6-14(10-18-15)17-7-11-3-12(8-17)5-13(4-11)9-17/h6,10-13,18H,2-5,7-9H2,1H3
InChIKeyHPSLRYLSOGZJPI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.66
Rot. Bonds3

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

ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate (PubChem CID 21075142) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
PubChem CID21075142
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c[nH]1
InChIInChI=1S/C17H23NO2/c1-2-20-16(19)15-6-14(10-18-15)17-7-11-3-12(8-17)5-13(4-11)9-17/h6,10-13,18H,2-5,7-9H2,1H3
InChIKeyHPSLRYLSOGZJPI-UHFFFAOYSA-N
XLogP3.66
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(1-adamantyl)-5-methyl-1H-pyrrole-2-carboxylate
CID 69363280
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylate
CID 59576360
ethyl 5-[3-(1-adamantyl)-4-hydroxyphenyl]-1H-indole-2-carboxylate
CID 22134803
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
CID 99990576
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl 5-(1-adamantyl)-1,3,4-oxadiazole-2-carboxylate
CID 115586997
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
CID 90178951
ethyl 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzoate
CID 170872139
ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
CID 91679491

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate (CID 21075142) is ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c[nH]1.
What is the InChIKey of ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate?
The InChIKey is HPSLRYLSOGZJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-16(19)15-6-14(10-18-15)17-7-11-3-12(8-17)5-13(4-11)9-17/h6,10-13,18H,2-5,7-9H2,1H3.
What are the key properties of ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(1-adamantyl)-1H-pyrrole-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.66, 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)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 21075142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).