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

C15H16N2O6 — CID 7623371

IUPAC[(2R)-1-(carbamoylamino)-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(N)=O
InChIInChI=1S/C15H16N2O6/c1-9(14(19)17-15(16)20)23-13(18)5-3-10-2-4-11-12(8-10)22-7-6-21-11/h2-5,8-9H,6-7H2,1H3,(H3,16,17,19,20)/b5-3+/t9-/m1/s1
InChIKeyYTIYFECWWOBUAI-HYYFJVDXSA-N
MW320.30 g/mol
LogP0.60
Rot. Bonds4

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

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7623371) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7623371
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name[(2R)-1-(carbamoylamino)-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(N)=O
InChIInChI=1S/C15H16N2O6/c1-9(14(19)17-15(16)20)23-13(18)5-3-10-2-4-11-12(8-10)22-7-6-21-11/h2-5,8-9H,6-7H2,1H3,(H3,16,17,19,20)/b5-3+/t9-/m1/s1
InChIKeyYTIYFECWWOBUAI-HYYFJVDXSA-N
XLogP0.60
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.60
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-(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
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724545
[(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-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944459
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8944300
[(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
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621701
[(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-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780683
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7723882
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8564986

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7623371) is [(2R)-1-(carbamoylamino)-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-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-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(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is YTIYFECWWOBUAI-HYYFJVDXSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-9(14(19)17-15(16)20)23-13(18)5-3-10-2-4-11-12(8-10)22-7-6-21-11/h2-5,8-9H,6-7H2,1H3,(H3,16,17,19,20)/b5-3+/t9-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 320.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7623371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).