methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate

C14H22FNO4 — CID 11687851

IUPACmethyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate
SMILESC=CCC(C(=O)OC)N(CC(=C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-7-8-11(12(17)19-6)16(9-10(2)15)13(18)20-14(3,4)5/h7,11H,1-2,8-9H2,3-6H3
InChIKeyQFAGHPGWRLDSSW-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate

methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate (PubChem CID 11687851) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate
PubChem CID11687851
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate
SMILESC=CCC(C(=O)OC)N(CC(=C)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO4/c1-7-8-11(12(17)19-6)16(9-10(2)15)13(18)20-14(3,4)5/h7,11H,1-2,8-9H2,3-6H3
InChIKeyQFAGHPGWRLDSSW-UHFFFAOYSA-N
XLogP2.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate?
The IUPAC name of methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate (CID 11687851) is methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate.
What is the SMILES notation for methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate?
The canonical SMILES for methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate is C=CCC(C(=O)OC)N(CC(=C)F)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate?
The InChIKey is QFAGHPGWRLDSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-7-8-11(12(17)19-6)16(9-10(2)15)13(18)20-14(3,4)5/h7,11H,1-2,8-9H2,3-6H3.
What are the key properties of methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate?
methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate has a molecular weight of 287.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoroprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoate is sourced from PubChem (CID 11687851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).