ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C11H18FNO4 — CID 59588960

IUPACethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C(F)=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18FNO4/c1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)/b8-6+
InChIKeyGNJNXPKOEFOWLW-SOFGYWHQSA-N
MW247.27 g/mol
LogP1.93
Rot. Bonds4

About ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 59588960) has the molecular formula C11H18FNO4 and a molecular weight of 247.27 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID59588960
Molecular FormulaC11H18FNO4
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Nameethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCCOC(=O)/C(F)=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H18FNO4/c1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)/b8-6+
InChIKeyGNJNXPKOEFOWLW-SOFGYWHQSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Butenoic acid, 4-[(t-butoxycarbonyl)amino]-, ethyl ester
CID 5365139
Ethyl (2E,4S)-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-pentenoate
CID 10243501
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 177852664
ethyl (2Z)-4-{[(tert-butoxy)carbonyl]amino}-2-fluorobut-2-enoate
CID 15698210
methyl (E)-2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 58596056
Ethyl 4-(Boc-amino)-2-fluoro-2-butenoate
CID 72333610
Methyl 2,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 76826308
(S,E)-ethyl 4-(tert-butoxycarbonylamino)-2-fluoro-5-methylhex-2-enoate
CID 86684093
4-{[(Tert-butoxy)carbonyl]amino}-2-fluorobut-2-enoic acid
CID 87455414
(E)-4-(Boc-amino)-2-fluoro-2-butenoic Acid
CID 129220678
tert-butyl N-[(E)-3-fluoro-4-methoxybut-2-enyl]carbamate
CID 143808678
methyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 146454285

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 59588960) is ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is CCOC(=O)/C(F)=C\CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is GNJNXPKOEFOWLW-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H18FNO4/c1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4/h6H,5,7H2,1-4H3,(H,13,15)/b8-6+.
What are the key properties of ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 247.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 59588960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).