2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid

C9H14FNO4 — CID 154272806

IUPAC2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC=C(F)C(=O)O
InChIInChI=1S/C9H14FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeySQRJSQXBBOCEKK-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.45
Rot. Bonds3

About 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid

2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (PubChem CID 154272806) has the molecular formula C9H14FNO4 and a molecular weight of 219.21 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
PubChem CID154272806
Molecular FormulaC9H14FNO4
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC=C(F)C(=O)O
InChIInChI=1S/C9H14FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeySQRJSQXBBOCEKK-UHFFFAOYSA-N
XLogP1.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 162625001
tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 160597909
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
CID 154734307
tert-butyl N-(3-bromoprop-2-enyl)carbamate
CID 173240519
tert-butyl N-[(E)-4-oxobut-2-enyl]carbamate
CID 131235306
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-(3-trimethylsilylprop-2-enyl)carbamate
CID 85157761
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753
tert-butyl N-(bromomethyl)carbamate
CID 20614913

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The IUPAC name of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid (CID 154272806) is 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is CC(C)(C)OC(=O)NCC=C(F)C(=O)O.
What is the InChIKey of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
The InChIKey is SQRJSQXBBOCEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO4/c1-9(2,3)15-8(14)11-5-4-6(10)7(12)13/h4H,5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid?
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid has a molecular weight of 219.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid is sourced from PubChem (CID 154272806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).