methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

C12H20FNO4 — CID 132580027

IUPACmethyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCOC(=O)C/C=C(\F)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-8(9(13)6-7-10(15)17-5)14-11(16)18-12(2,3)4/h6,8H,7H2,1-5H3,(H,14,16)/b9-6-
InChIKeyCLCACJCMUAWEKP-TWGQIWQCSA-N
MW261.29 g/mol
LogP2.32
Rot. Bonds4

About methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate

methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (PubChem CID 132580027) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
PubChem CID132580027
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Namemethyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
SMILESCOC(=O)C/C=C(\F)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-8(9(13)6-7-10(15)17-5)14-11(16)18-12(2,3)4/h6,8H,7H2,1-5H3,(H,14,16)/b9-6-
InChIKeyCLCACJCMUAWEKP-TWGQIWQCSA-N
XLogP2.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The IUPAC name of methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate (CID 132580027) is methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate.
What is the SMILES notation for methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The canonical SMILES for methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is COC(=O)C/C=C(\F)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
The InChIKey is CLCACJCMUAWEKP-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-8(9(13)6-7-10(15)17-5)14-11(16)18-12(2,3)4/h6,8H,7H2,1-5H3,(H,14,16)/b9-6-.
What are the key properties of methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate?
methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate has a molecular weight of 261.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate is sourced from PubChem (CID 132580027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).