[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

C18H17NO6 — CID 7780656

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H17NO6/c1-12(18(21)19-10-14-3-2-8-22-14)25-17(20)7-5-13-4-6-15-16(9-13)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,21)/b7-5+/t12-/m0/s1
InChIKeyGSRDGZDNOQESJX-PZBABLGHSA-N
MW343.34 g/mol
LogP2.27
Rot. Bonds6

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7780656) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7780656
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H17NO6/c1-12(18(21)19-10-14-3-2-8-22-14)25-17(20)7-5-13-4-6-15-16(9-13)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,21)/b7-5+/t12-/m0/s1
InChIKeyGSRDGZDNOQESJX-PZBABLGHSA-N
XLogP2.27
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673932
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867969
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486452
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603870
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766133
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556117
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944338
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944327
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705093
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8936940

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 7780656) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is GSRDGZDNOQESJX-PZBABLGHSA-N. The full InChI is InChI=1S/C18H17NO6/c1-12(18(21)19-10-14-3-2-8-22-14)25-17(20)7-5-13-4-6-15-16(9-13)24-11-23-15/h2-9,12H,10-11H2,1H3,(H,19,21)/b7-5+/t12-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 343.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7780656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).