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'}

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Related Compounds

ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 90122896
ethyl (E)-4-[cyclopropyl(furan-2-ylmethyl)amino]but-2-enoate
CID 80549181
ethyl (E)-4-[benzoyl(furan-2-ylmethyl)amino]-5-methylhex-2-enoate
CID 100945168
ethyl (E,5S)-5-amino-5-(furan-2-yl)pent-2-enoate;hydrochloride
CID 56849943
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
furan-2-ylmethyl pent-2-enoate
CID 140682231
ethyl (E)-3-[4-[[2-[bis(furan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 24568142
ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pent-2-enoate
CID 90122895
3-amino-N-butan-2-yl-N-(furan-2-ylmethyl)propanamide
CID 112501488
(E)-N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)hex-3-enamide
CID 50983253
tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384

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).