tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate

C16H20FNO3 — CID 80999213

IUPACtert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO3/c1-11(15(20)21-16(2,3)4)18-14(19)10-9-12-7-5-6-8-13(12)17/h5-11H,1-4H3,(H,18,19)/b10-9+/t11-/m1/s1
InChIKeyGMEJCBVJBPLNGI-PBQZMEPESA-N
MW293.34 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate

tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 80999213) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
PubChem CID80999213
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
SMILESC[C@@H](NC(=O)/C=C/c1ccccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO3/c1-11(15(20)21-16(2,3)4)18-14(19)10-9-12-7-5-6-8-13(12)17/h5-11H,1-4H3,(H,18,19)/b10-9+/t11-/m1/s1
InChIKeyGMEJCBVJBPLNGI-PBQZMEPESA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.69
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

(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2-fluorophenyl)prop-2-enehydrazide
CID 43236608
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
CID 60637866
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl (2R)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoate
CID 80999539
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
(E)-3-(2-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059614
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate (CID 80999213) is tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate is C[C@@H](NC(=O)/C=C/c1ccccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is GMEJCBVJBPLNGI-PBQZMEPESA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11(15(20)21-16(2,3)4)18-14(19)10-9-12-7-5-6-8-13(12)17/h5-11H,1-4H3,(H,18,19)/b10-9+/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 293.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 80999213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).