ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate

C14H22ClNO3 — CID 139215251

IUPACethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate
SMILESCCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(C)C(C)Cl
InChIInChI=1S/C14H22ClNO3/c1-7-18-12(17)10-8-11(16-13(3,4)5)19-14(10,6)9(2)15/h8-9H,7H2,1-6H3/b16-11+
InChIKeyPDBHCOWUBITWKP-LFIBNONCSA-N
MW287.79 g/mol
LogP3.09
Rot. Bonds3

About ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate

ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate (PubChem CID 139215251) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate
PubChem CID139215251
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Nameethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate
SMILESCCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(C)C(C)Cl
InChIInChI=1S/C14H22ClNO3/c1-7-18-12(17)10-8-11(16-13(3,4)5)19-14(10,6)9(2)15/h8-9H,7H2,1-6H3/b16-11+
InChIKeyPDBHCOWUBITWKP-LFIBNONCSA-N
XLogP3.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-2-methylchromene-3-carboxylate
CID 102081434
diethyl 5-tert-butylimino-2-(chloromethyl)-2-phenylfuran-3,4-dicarboxylate
CID 102054410
ethyl 4-chloro-3,3-dimethylcyclopenta-1,4-diene-1-carboxylate
CID 102358042
ethyl 3,3-dimethyl-2-propan-2-yl-1,2-oxazole-5-carboxylate
CID 14974581
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 4-[bis(8-ethoxycarbonyl-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxol-4-yl)methyl]-2,2,6,6-tetramethyl-[1,3]dioxolo[4,5-f][1,3]benzodioxole-8-carboxylate
CID 18943071
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-ethyl-2-(trifluoromethyl)chromene-3-carboxylate
CID 151697551
ethyl (1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 11012787
ethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
CID 173206927
ethyl 3-ethyl-2,2,5-trimethyl-3H-furan-4-carboxylate
CID 10774906
ethyl 8-chloro-2,2-difluorochromene-3-carboxylate
CID 102225584

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate?
The IUPAC name of ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate (CID 139215251) is ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate is CCOC(=O)C1=C/C(=N\C(C)(C)C)OC1(C)C(C)Cl.
What is the InChIKey of ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate?
The InChIKey is PDBHCOWUBITWKP-LFIBNONCSA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-7-18-12(17)10-8-11(16-13(3,4)5)19-14(10,6)9(2)15/h8-9H,7H2,1-6H3/b16-11+.
What are the key properties of ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate?
ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate has a molecular weight of 287.79 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butylimino-2-(1-chloroethyl)-2-methylfuran-3-carboxylate is sourced from PubChem (CID 139215251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).