[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C21H20FNO3 — CID 2552388

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H20FNO3/c22-17-11-8-15(9-12-17)10-13-21(25)26-14-20(24)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-13,19H,3,5,7,14H2,(H,23,24)/b13-10+/t19-/m0/s1
InChIKeyDQWVOLAESCCYAE-QHSLDKKCSA-N
MW353.39 g/mol
LogP3.58
Rot. Bonds5

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2552388) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2552388
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(F)cc1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H20FNO3/c22-17-11-8-15(9-12-17)10-13-21(25)26-14-20(24)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-13,19H,3,5,7,14H2,(H,23,24)/b13-10+/t19-/m0/s1
InChIKeyDQWVOLAESCCYAE-QHSLDKKCSA-N
XLogP3.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2509458
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6597277
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7987817
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792489
2-[2-(4-fluoroanilino)-2-oxoethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4029271
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 95795765
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544531
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-fluorophenyl)acetate
CID 2544534
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)prop-2-enamide
CID 134030162

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2552388) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(F)cc1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is DQWVOLAESCCYAE-QHSLDKKCSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-17-11-8-15(9-12-17)10-13-21(25)26-14-20(24)23-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-13,19H,3,5,7,14H2,(H,23,24)/b13-10+/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 353.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2552388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).