tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate

C22H28FNO4 — CID 123796381

IUPACtert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCC(F)=C(C)C(=O)NC(C)(C)C(=O)c1ccc(C=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28FNO4/c1-14(15(2)23)20(27)24-22(6,7)19(26)17-11-8-16(9-12-17)10-13-18(25)28-21(3,4)5/h8-13H,1-7H3,(H,24,27)
InChIKeyFVERMISHVANMLU-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.38
Rot. Bonds6

About tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (PubChem CID 123796381) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
PubChem CID123796381
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Nametert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
SMILESCC(F)=C(C)C(=O)NC(C)(C)C(=O)c1ccc(C=CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28FNO4/c1-14(15(2)23)20(27)24-22(6,7)19(26)17-11-8-16(9-12-17)10-13-18(25)28-21(3,4)5/h8-13H,1-7H3,(H,24,27)
InChIKeyFVERMISHVANMLU-UHFFFAOYSA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

Methyl 3-[(4-acetylbenzoyl)amino]-3-methylpentanoate
CID 71863504
Ethyl 4-[(4-acetylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 102251125
2-Benzoyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid methyl ester
CID 11687512
N-[2-(4-Acetyl-phenyl)-1,1-dimethyl-ethyl]-2,2,2-trifluoroacetamide
CID 18532924
(E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoic acid
CID 90374756
tert-Butyl (E)-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methyl-propanoyl]phenyl]prop-2-enoate
CID 90385209
ethyl (E)-2-cyano-3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
CID 90385214
tert-butyl N-[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl]carbamate
CID 121339473
Ethyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123159789
Tert-butyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate
CID 123468148
Ethyl 3-[4-[2-[(2,6-difluorobenzoyl)amino]-2-methylpropanoyl]phenyl]-2-methylprop-2-enoate
CID 123665137
tert-butyl N-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 124171810

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate (CID 123796381) is tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is CC(F)=C(C)C(=O)NC(C)(C)C(=O)c1ccc(C=CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
The InChIKey is FVERMISHVANMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-14(15(2)23)20(27)24-22(6,7)19(26)17-11-8-16(9-12-17)10-13-18(25)28-21(3,4)5/h8-13H,1-7H3,(H,24,27).
What are the key properties of tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate has a molecular weight of 389.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-[(3-fluoro-2-methylbut-2-enoyl)amino]-2-methylpropanoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 123796381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).