[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C19H15BrFNO5 — CID 92938631

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C\c1cc(Br)ccc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15BrFNO5/c1-11(19(24)22-14-4-6-16-17(9-14)26-10-25-16)27-18(23)7-2-12-8-13(20)3-5-15(12)21/h2-9,11H,10H2,1H3,(H,22,24)/b7-2-/t11-/m1/s1
InChIKeyMGVPKEDLJJCVLC-IGVIJBNESA-N
MW436.23 g/mol
LogP3.90
Rot. Bonds5

About [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 92938631) has the molecular formula C19H15BrFNO5 and a molecular weight of 436.23 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID92938631
Molecular FormulaC19H15BrFNO5
Molecular Weight436.23 g/mol
Exact Mass435.01
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C\c1cc(Br)ccc1F)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15BrFNO5/c1-11(19(24)22-14-4-6-16-17(9-14)26-10-25-16)27-18(23)7-2-12-8-13(20)3-5-15(12)21/h2-9,11H,10H2,1H3,(H,22,24)/b7-2-/t11-/m1/s1
InChIKeyMGVPKEDLJJCVLC-IGVIJBNESA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7787178
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972177
[(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-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623560
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623564
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4803071
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780567
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228
cis-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7777788

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 92938631) is [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C\c1cc(Br)ccc1F)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is MGVPKEDLJJCVLC-IGVIJBNESA-N. The full InChI is InChI=1S/C19H15BrFNO5/c1-11(19(24)22-14-4-6-16-17(9-14)26-10-25-16)27-18(23)7-2-12-8-13(20)3-5-15(12)21/h2-9,11H,10H2,1H3,(H,22,24)/b7-2-/t11-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 436.23 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (Z)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 92938631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).