methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate

C16H23NO3 — CID 11311954

IUPACmethyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(CC2CCCCC2)[nH]c(C=O)c1C(=O)OC
InChIInChI=1S/C16H23NO3/c1-3-12-13(9-11-7-5-4-6-8-11)17-14(10-18)15(12)16(19)20-2/h10-11,17H,3-9H2,1-2H3
InChIKeySCCDWARHMHISEB-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.30
Rot. Bonds5

About methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate

methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate (PubChem CID 11311954) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
PubChem CID11311954
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
SMILESCCc1c(CC2CCCCC2)[nH]c(C=O)c1C(=O)OC
InChIInChI=1S/C16H23NO3/c1-3-12-13(9-11-7-5-4-6-8-11)17-14(10-18)15(12)16(19)20-2/h10-11,17H,3-9H2,1-2H3
InChIKeySCCDWARHMHISEB-UHFFFAOYSA-N
XLogP3.30
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 5-cyclopentyl-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate
CID 11230419
2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336
methyl 4-ethyl-2-formyl-5-pyridin-2-yl-1H-pyrrole-3-carboxylate
CID 89203213
ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
CID 20969693
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
methyl 5-(cyclohexylmethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619095
methyl 5-[2-(2-cyclohexylacetyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42976556
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
CID 54360930
dimethyl 4-(2-cyclohexylethyl)thiophene-2,3-dicarboxylate
CID 90948749
2-O-[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17395690
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 40576434
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975

Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate (CID 11311954) is methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate is CCc1c(CC2CCCCC2)[nH]c(C=O)c1C(=O)OC.
What is the InChIKey of methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
The InChIKey is SCCDWARHMHISEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-12-13(9-11-7-5-4-6-8-11)17-14(10-18)15(12)16(19)20-2/h10-11,17H,3-9H2,1-2H3.
What are the key properties of methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate?
methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexylmethyl)-4-ethyl-2-formyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11311954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).