ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate

C18H23FN2O4 — CID 137473329

IUPACethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(OC/C(=C\F)CN)cc1NC(C)=O
InChIInChI=1S/C18H23FN2O4/c1-4-24-18(23)12(2)7-15-5-6-16(8-17(15)21-13(3)22)25-11-14(9-19)10-20/h5-9H,4,10-11,20H2,1-3H3,(H,21,22)/b12-7+,14-9-
InChIKeyFXAAHJUKBTVGRF-UWSFHSSNSA-N
MW350.39 g/mol
LogP2.80
Rot. Bonds8

About ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate (PubChem CID 137473329) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate
PubChem CID137473329
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Nameethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(OC/C(=C\F)CN)cc1NC(C)=O
InChIInChI=1S/C18H23FN2O4/c1-4-24-18(23)12(2)7-15-5-6-16(8-17(15)21-13(3)22)25-11-14(9-19)10-20/h5-9H,4,10-11,20H2,1-3H3,(H,21,22)/b12-7+,14-9-
InChIKeyFXAAHJUKBTVGRF-UWSFHSSNSA-N
XLogP2.80
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[2-acetamido-5-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate
CID 175001618
N-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]quinolin-2-yl]-2,2-dimethylpropanamide
CID 146492847
4-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N,2-trimethylbenzamide
CID 123918652
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-ethylbenzenesulfonamide
CID 118117193
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-propyl-1,3-benzothiazol-2-amine
CID 146453965
4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide
CID 71812247
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate;hydrochloride
CID 142613400
ethyl 2-[[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-4-methylbenzenesulfonate
CID 175139023
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-[(2,6-dimethyl-4-pyridinyl)methyl]-1,3-benzoxazol-2-amine
CID 175141774
4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-methyl-N-quinazolin-7-ylbenzamide
CID 146477341

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate (CID 137473329) is ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(OC/C(=C\F)CN)cc1NC(C)=O.
What is the InChIKey of ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate?
The InChIKey is FXAAHJUKBTVGRF-UWSFHSSNSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-4-24-18(23)12(2)7-15-5-6-16(8-17(15)21-13(3)22)25-11-14(9-19)10-20/h5-9H,4,10-11,20H2,1-3H3,(H,21,22)/b12-7+,14-9-.
What are the key properties of ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate has a molecular weight of 350.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-acetamido-4-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 137473329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).