2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

C12H20FNO4 — CID 123419946

IUPAC2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCC(C)C(C=C(F)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-7(2)9(6-8(13)10(15)16)14-11(17)18-12(3,4)5/h6-7,9H,1-5H3,(H,14,17)(H,15,16)
InChIKeyKHTSBQCQIYDYCP-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.47
Rot. Bonds4

About 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (PubChem CID 123419946) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
PubChem CID123419946
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCC(C)C(C=C(F)C(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-7(2)9(6-8(13)10(15)16)14-11(17)18-12(3,4)5/h6-7,9H,1-5H3,(H,14,17)(H,15,16)
InChIKeyKHTSBQCQIYDYCP-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The IUPAC name of 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (CID 123419946) is 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.
What is the SMILES notation for 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The canonical SMILES for 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is CC(C)C(C=C(F)C(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The InChIKey is KHTSBQCQIYDYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-7(2)9(6-8(13)10(15)16)14-11(17)18-12(3,4)5/h6-7,9H,1-5H3,(H,14,17)(H,15,16).
What are the key properties of 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid has a molecular weight of 261.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is sourced from PubChem (CID 123419946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).