[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

C15H22FNO4 — CID 130254177

IUPAC[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)C(=O)O/C=C(F)\C=C/CC
InChIInChI=1S/C15H22FNO4/c1-6-8-9-11(16)10-20-13(18)12(7-2)17-14(19)21-15(3,4)5/h7-10,12H,2,6H2,1,3-5H3,(H,17,19)/b9-8-,11-10+/t12-/m0/s1
InChIKeyDRTQMVPCSVWOKC-LKILQSAUSA-N
MW299.34 g/mol
LogP3.39
Rot. Bonds6

About [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate

[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (PubChem CID 130254177) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.

Molecular Properties

Compound Name[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
PubChem CID130254177
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)C(=O)O/C=C(F)\C=C/CC
InChIInChI=1S/C15H22FNO4/c1-6-8-9-11(16)10-20-13(18)12(7-2)17-14(19)21-15(3,4)5/h7-10,12H,2,6H2,1,3-5H3,(H,17,19)/b9-8-,11-10+/t12-/m0/s1
InChIKeyDRTQMVPCSVWOKC-LKILQSAUSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl N-[(3S,4S)-4,5-dihydroxypent-1-en-3-yl]carbamate
CID 10878590
methyl (2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 102278748
[(3S)-pent-1-en-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174331482
tert-butyl N-(4,4-dimethylpent-1-en-3-yl)carbamate
CID 101062005
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
tert-butyl N-[(Z)-1-methoxyhex-3-enyl]carbamate
CID 163751900
tert-butyl N-(5-oxopent-1-en-3-yl)carbamate
CID 87517564
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
CID 138546161
9-but-3-en-2-ylidene-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]tridec-10-enoic acid
CID 91237102

Frequently Asked Questions

What is the IUPAC name of [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The IUPAC name of [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate (CID 130254177) is [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate.
What is the SMILES notation for [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The canonical SMILES for [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is C=C[C@H](NC(=O)OC(C)(C)C)C(=O)O/C=C(F)\C=C/CC.
What is the InChIKey of [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
The InChIKey is DRTQMVPCSVWOKC-LKILQSAUSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-6-8-9-11(16)10-20-13(18)12(7-2)17-14(19)21-15(3,4)5/h7-10,12H,2,6H2,1,3-5H3,(H,17,19)/b9-8-,11-10+/t12-/m0/s1.
What are the key properties of [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate?
[(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate has a molecular weight of 299.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z)-2-fluorohexa-1,3-dienyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoate is sourced from PubChem (CID 130254177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).