[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C22H22N2O6 — CID 8944459

IUPAC[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H22N2O6/c1-15(21(26)24-22(27)23-14-17-5-3-2-4-6-17)30-20(25)10-8-16-7-9-18-19(13-16)29-12-11-28-18/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,26,27)/b10-8+/t15-/m1/s1
InChIKeyZXUOZAWBWJHWFI-TUPIDYKKSA-N
MW410.43 g/mol
LogP2.43
Rot. Bonds6

About [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 8944459) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID8944459
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C22H22N2O6/c1-15(21(26)24-22(27)23-14-17-5-3-2-4-6-17)30-20(25)10-8-16-7-9-18-19(13-16)29-12-11-28-18/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,26,27)/b10-8+/t15-/m1/s1
InChIKeyZXUOZAWBWJHWFI-TUPIDYKKSA-N
XLogP2.43
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623371
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001534
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001539
[(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
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623211
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46620090
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623320
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623322
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485454
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3-bromophenyl)prop-2-enoate
CID 3896098

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 8944459) is [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCCO2)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is ZXUOZAWBWJHWFI-TUPIDYKKSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15(21(26)24-22(27)23-14-17-5-3-2-4-6-17)30-20(25)10-8-16-7-9-18-19(13-16)29-12-11-28-18/h2-10,13,15H,11-12,14H2,1H3,(H2,23,24,26,27)/b10-8+/t15-/m1/s1.
What are the key properties of [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 410.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 8944459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).