ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate

C18H27NO5 — CID 101271254

IUPACethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)N(Cc1ccco1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-6-22-16(20)11-7-9-14(2)19(13-15-10-8-12-23-15)17(21)24-18(3,4)5/h7-8,10-12,14H,6,9,13H2,1-5H3/b11-7+
InChIKeyNEZLNWAUYDWZEL-YRNVUSSQSA-N
MW337.42 g/mol
LogP3.91
Rot. Bonds7

About ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate

ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate (PubChem CID 101271254) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
PubChem CID101271254
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)N(Cc1ccco1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-6-22-16(20)11-7-9-14(2)19(13-15-10-8-12-23-15)17(21)24-18(3,4)5/h7-8,10-12,14H,6,9,13H2,1-5H3/b11-7+
InChIKeyNEZLNWAUYDWZEL-YRNVUSSQSA-N
XLogP3.91
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The IUPAC name of ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate (CID 101271254) is ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate.
What is the SMILES notation for ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The canonical SMILES for ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate is CCOC(=O)/C=C/CC(C)N(Cc1ccco1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
The InChIKey is NEZLNWAUYDWZEL-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H27NO5/c1-6-22-16(20)11-7-9-14(2)19(13-15-10-8-12-23-15)17(21)24-18(3,4)5/h7-8,10-12,14H,6,9,13H2,1-5H3/b11-7+.
What are the key properties of ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate?
ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[furan-2-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hex-2-enoate is sourced from PubChem (CID 101271254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).