[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

C18H16ClNO6 — CID 8673932

IUPAC[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H16ClNO6/c1-11(18(22)20-9-13-3-2-6-23-13)26-16(21)5-4-12-7-14(19)17-15(8-12)24-10-25-17/h2-8,11H,9-10H2,1H3,(H,20,22)/b5-4+/t11-/m0/s1
InChIKeyQCLDVKLUFGPTIS-ZWNMCFTASA-N
MW377.78 g/mol
LogP2.92
Rot. Bonds6

About [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8673932) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8673932
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H16ClNO6/c1-11(18(22)20-9-13-3-2-6-23-13)26-16(21)5-4-12-7-14(19)17-15(8-12)24-10-25-17/h2-8,11H,9-10H2,1H3,(H,20,22)/b5-4+/t11-/m0/s1
InChIKeyQCLDVKLUFGPTIS-ZWNMCFTASA-N
XLogP2.92
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.92
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-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971914
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673910
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867969
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 9063217
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603870
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971937
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187447
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8632969

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8673932) is [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)C(=O)NCc1ccco1.
What is the InChIKey of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is QCLDVKLUFGPTIS-ZWNMCFTASA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-11(18(22)20-9-13-3-2-6-23-13)26-16(21)5-4-12-7-14(19)17-15(8-12)24-10-25-17/h2-8,11H,9-10H2,1H3,(H,20,22)/b5-4+/t11-/m0/s1.
What are the key properties of [(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate?
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 377.78 g/mol, XLogP of 2.92, 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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8673932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).