ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate

C16H25NO2 — CID 90379201

IUPACethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCCCC2)c1C
InChIInChI=1S/C16H25NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h10,14H,4-9,11H2,1-3H3
InChIKeyLVBMMECCXMDWLI-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.86
Rot. Bonds4

About ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 90379201) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID90379201
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nameethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC2CCCCC2)c1C
InChIInChI=1S/C16H25NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h10,14H,4-9,11H2,1-3H3
InChIKeyLVBMMECCXMDWLI-UHFFFAOYSA-N
XLogP3.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[[4-[cyclohexyl(methyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917621
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
2-chloro-1-[1-(cyclopentylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43371272
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
ethyl 2,5-dimethyl-1-[[4-[2-(4-methylphenyl)ethylcarbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917626
ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917613
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
N-[(1S,2R)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224104
N-[(1S,2S)-2-carbamoylcycloheptyl]-1-(cyclopropylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 97224102
ethyl 4-chlorosulfonyl-1-(cyclohexylmethyl)-5-methylpyrrole-2-carboxylate
CID 90036565
ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917628
1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-sulfonamide
CID 123508986

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate (CID 90379201) is ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC2CCCCC2)c1C.
What is the InChIKey of ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is LVBMMECCXMDWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-19-16(18)15-10-12(2)17(13(15)3)11-14-8-6-5-7-9-14/h10,14H,4-9,11H2,1-3H3.
What are the key properties of ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 90379201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).