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

C19H16N2O6 — CID 7560131

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6/c1-12(27-19(23)14(9-20)8-15-3-2-6-24-15)18(22)21-10-13-4-5-16-17(7-13)26-11-25-16/h2-8,12H,10-11H2,1H3,(H,21,22)/b14-8+/t12-/m0/s1
InChIKeyVZWHMGLKKDVDAS-ACLQVGRQSA-N
MW368.35 g/mol
LogP2.16
Rot. Bonds6

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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7560131) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7560131
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O6/c1-12(27-19(23)14(9-20)8-15-3-2-6-24-15)18(22)21-10-13-4-5-16-17(7-13)26-11-25-16/h2-8,12H,10-11H2,1H3,(H,21,22)/b14-8+/t12-/m0/s1
InChIKeyVZWHMGLKKDVDAS-ACLQVGRQSA-N
XLogP2.16
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537303
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 5425994
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7560131) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is C[C@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is VZWHMGLKKDVDAS-ACLQVGRQSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-12(27-19(23)14(9-20)8-15-3-2-6-24-15)18(22)21-10-13-4-5-16-17(7-13)26-11-25-16/h2-8,12H,10-11H2,1H3,(H,21,22)/b14-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 368.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7560131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).