methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate

C13H19NO3 — CID 103242394

IUPACmethyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNC(C)Cc1ccco1
InChIInChI=1S/C13H19NO3/c1-10(13(15)16-3)6-7-14-11(2)9-12-5-4-8-17-12/h4-6,8,11,14H,7,9H2,1-3H3/b10-6+
InChIKeyIHKFGFOGSCABQG-UXBLZVDNSA-N
MW237.30 g/mol
LogP1.92
Rot. Bonds6

About methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate

methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate (PubChem CID 103242394) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate
PubChem CID103242394
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNC(C)Cc1ccco1
InChIInChI=1S/C13H19NO3/c1-10(13(15)16-3)6-7-14-11(2)9-12-5-4-8-17-12/h4-6,8,11,14H,7,9H2,1-3H3/b10-6+
InChIKeyIHKFGFOGSCABQG-UXBLZVDNSA-N
XLogP1.92
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.92
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

(E)-N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-methylpent-2-enamide
CID 98205277
2-[1-(furan-2-yl)propan-2-ylamino]-N-(4-methylphenyl)acetamide
CID 61043887
N-carbamoyl-2-[1-(furan-2-yl)propan-2-ylamino]acetamide
CID 61043892
methyl 2-[2-[[1-(furan-2-yl)propan-2-ylamino]methyl]phenyl]acetate
CID 115461702
methyl 5-[[1-(furan-2-yl)propan-2-ylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416034
1-(furan-2-yl)-N-[1-(furan-2-yl)propan-2-yl]propan-2-amine
CID 55179966
methyl (2S)-3-(furan-2-yl)-2-hydroxypropanoate
CID 15638338
N-[1-(furan-2-yl)propan-2-yl]-2,3-dimethylbutan-1-amine
CID 64568053
(2R)-2-(furan-2-ylmethyl)-3-methoxy-3-oxopropanoic acid
CID 97184369
3-[[1-(furan-2-yl)propan-2-ylamino]methyl]pentan-3-ol
CID 65108451
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
4-[[1-(furan-2-yl)propan-2-ylamino]methyl]phenol
CID 43432836

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate (CID 103242394) is methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNC(C)Cc1ccco1.
What is the InChIKey of methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate?
The InChIKey is IHKFGFOGSCABQG-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(13(15)16-3)6-7-14-11(2)9-12-5-4-8-17-12/h4-6,8,11,14H,7,9H2,1-3H3/b10-6+.
What are the key properties of methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate?
methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate has a molecular weight of 237.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[1-(furan-2-yl)propan-2-ylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 103242394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).