benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate

C17H17NO4 — CID 26878355

IUPACbenzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate
SMILESCc1ccc(/C=C/C(=O)NCC(=O)OCc2ccccc2)o1
InChIInChI=1S/C17H17NO4/c1-13-7-8-15(22-13)9-10-16(19)18-11-17(20)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/b10-9+
InChIKeyXBZCNAQFMRNXSM-MDZDMXLPSA-N
MW299.33 g/mol
LogP2.46
Rot. Bonds6

About benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate

benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate (PubChem CID 26878355) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate
PubChem CID26878355
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namebenzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate
SMILESCc1ccc(/C=C/C(=O)NCC(=O)OCc2ccccc2)o1
InChIInChI=1S/C17H17NO4/c1-13-7-8-15(22-13)9-10-16(19)18-11-17(20)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/b10-9+
InChIKeyXBZCNAQFMRNXSM-MDZDMXLPSA-N
XLogP2.46
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
benzyl 2-(hexa-2,4-dienoylamino)acetate
CID 78587830
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26456915
benzyl 2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetate
CID 102068199
(E)-N-(2-cyclopentylethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 55564815
benzyl 2-[[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]acetate
CID 26053102
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
4,4-dimethyl-2-[[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]methyl]pentanoic acid
CID 107474203
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
(E)-3-(5-methylfuran-2-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 17164912
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
CID 43091711

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate (CID 26878355) is benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate is Cc1ccc(/C=C/C(=O)NCC(=O)OCc2ccccc2)o1.
What is the InChIKey of benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate?
The InChIKey is XBZCNAQFMRNXSM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17NO4/c1-13-7-8-15(22-13)9-10-16(19)18-11-17(20)21-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,19)/b10-9+.
What are the key properties of benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate?
benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate has a molecular weight of 299.33 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 26878355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).