tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate

C18H24FNO3 — CID 166419864

IUPACtert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate
SMILESC=CC(=O)N(Cc1cccc(C)c1F)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO3/c1-7-15(21)20(13(3)17(22)23-18(4,5)6)11-14-10-8-9-12(2)16(14)19/h7-10,13H,1,11H2,2-6H3/t13-/m0/s1
InChIKeyUQMXNAGZAQPMIF-ZDUSSCGKSA-N
MW321.39 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate

tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate (PubChem CID 166419864) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate
PubChem CID166419864
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Nametert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate
SMILESC=CC(=O)N(Cc1cccc(C)c1F)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H24FNO3/c1-7-15(21)20(13(3)17(22)23-18(4,5)6)11-14-10-8-9-12(2)16(14)19/h7-10,13H,1,11H2,2-6H3/t13-/m0/s1
InChIKeyUQMXNAGZAQPMIF-ZDUSSCGKSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2-fluorophenyl)methyl]-N-[(2S,3S)-3-hydroxybutan-2-yl]prop-2-enamide
CID 166419963
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CID 126831691
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
(2R,3R)-3-amino-4-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95475905
tert-butyl 4-(3-chloro-2-fluorophenyl)-2-methyl-3-oxobutanoate
CID 82806413
tert-butyl 2-cyano-3-(2-methylphenyl)propanoate
CID 102082957
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl 3-[5-[(2-fluoro-3-methylphenyl)methyl]-2-pyridinyl]butanoate
CID 143203364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate (CID 166419864) is tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate is C=CC(=O)N(Cc1cccc(C)c1F)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate?
The InChIKey is UQMXNAGZAQPMIF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-7-15(21)20(13(3)17(22)23-18(4,5)6)11-14-10-8-9-12(2)16(14)19/h7-10,13H,1,11H2,2-6H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate?
tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate has a molecular weight of 321.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-fluoro-3-methylphenyl)methyl-prop-2-enoylamino]propanoate is sourced from PubChem (CID 166419864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).