ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate

C21H32N2O4 — CID 139451426

IUPACethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate
SMILESCCOCC1(COCC)CC=C(c2c(C(=O)OCC)nc3n2CCC3)CC1
InChIInChI=1S/C21H32N2O4/c1-4-25-14-21(15-26-5-2)11-9-16(10-12-21)19-18(20(24)27-6-3)22-17-8-7-13-23(17)19/h9H,4-8,10-15H2,1-3H3
InChIKeyGPSSSUIMETVKDK-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.63
Rot. Bonds9

About ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate

ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate (PubChem CID 139451426) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate
PubChem CID139451426
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate
SMILESCCOCC1(COCC)CC=C(c2c(C(=O)OCC)nc3n2CCC3)CC1
InChIInChI=1S/C21H32N2O4/c1-4-25-14-21(15-26-5-2)11-9-16(10-12-21)19-18(20(24)27-6-3)22-17-8-7-13-23(17)19/h9H,4-8,10-15H2,1-3H3
InChIKeyGPSSSUIMETVKDK-UHFFFAOYSA-N
XLogP3.63
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate with MolForge

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Related Compounds

4,4-bis(ethoxymethyl)-1-methylcyclohexene
CID 118685707
ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carboxylate
CID 125453739
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
ethyl 3-bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylate
CID 131355066
ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
CID 102517245
3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbaldehyde;[3-[4,4-bis(ethoxymethyl)cyclohexyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]methanol;dichloromethane
CID 159257029
ethyl 3-hydroxy-6-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-2-carboxylate
CID 135604706
ethyl [4-(3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]sulfanylformate
CID 131717522
ethyl 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclobutane-1-carboxylate
CID 79471638
ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
CID 66595240

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate?
The IUPAC name of ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate (CID 139451426) is ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate?
The canonical SMILES for ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate is CCOCC1(COCC)CC=C(c2c(C(=O)OCC)nc3n2CCC3)CC1.
What is the InChIKey of ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate?
The InChIKey is GPSSSUIMETVKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-25-14-21(15-26-5-2)11-9-16(10-12-21)19-18(20(24)27-6-3)22-17-8-7-13-23(17)19/h9H,4-8,10-15H2,1-3H3.
What are the key properties of ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate?
ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4,4-bis(ethoxymethyl)cyclohexen-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxylate is sourced from PubChem (CID 139451426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).