[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

C22H23NO5 — CID 7622748

IUPAC[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@H](CNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-16(18-5-3-2-4-6-18)14-23-21(24)15-28-22(25)10-8-17-7-9-19-20(13-17)27-12-11-26-19/h2-10,13,16H,11-12,14-15H2,1H3,(H,23,24)/b10-8+/t16-/m1/s1
InChIKeyAFZODNSFSKJDHH-XAVKZTDYSA-N
MW381.43 g/mol
LogP2.93
Rot. Bonds7

About [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (PubChem CID 7622748) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
PubChem CID7622748
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
SMILESC[C@H](CNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-16(18-5-3-2-4-6-18)14-23-21(24)15-28-22(25)10-8-17-7-9-19-20(13-17)27-12-11-26-19/h2-10,13,16H,11-12,14-15H2,1H3,(H,23,24)/b10-8+/t16-/m1/s1
InChIKeyAFZODNSFSKJDHH-XAVKZTDYSA-N
XLogP2.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.93
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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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 71954365
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 43010791
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355478
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485374
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881925
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849615
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849617
[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 8943745
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623757
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 31946505
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186665

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate (CID 7622748) is [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is C[C@H](CNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
The InChIKey is AFZODNSFSKJDHH-XAVKZTDYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-16(18-5-3-2-4-6-18)14-23-21(24)15-28-22(25)10-8-17-7-9-19-20(13-17)27-12-11-26-19/h2-10,13,16H,11-12,14-15H2,1H3,(H,23,24)/b10-8+/t16-/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate?
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate is sourced from PubChem (CID 7622748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).