methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate

C20H31FN2O3 — CID 68876099

IUPACmethyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
SMILESCOC(=O)C(F)=CCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31FN2O3/c1-26-18(24)17(21)6-4-2-3-5-7-22-19(25)23-20-11-14-8-15(12-20)10-16(9-14)13-20/h6,14-16H,2-5,7-13H2,1H3,(H2,22,23,25)
InChIKeyMLKJHPSQYXSDJD-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.84
Rot. Bonds8

About methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate

methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate (PubChem CID 68876099) has the molecular formula C20H31FN2O3 and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate.

Molecular Properties

Compound Namemethyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
PubChem CID68876099
Molecular FormulaC20H31FN2O3
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Namemethyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
SMILESCOC(=O)C(F)=CCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31FN2O3/c1-26-18(24)17(21)6-4-2-3-5-7-22-19(25)23-20-11-14-8-15(12-20)10-16(9-14)13-20/h6,14-16H,2-5,7-13H2,1H3,(H2,22,23,25)
InChIKeyMLKJHPSQYXSDJD-UHFFFAOYSA-N
XLogP3.84
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The IUPAC name of methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate (CID 68876099) is methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate.
What is the SMILES notation for methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The canonical SMILES for methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate is COC(=O)C(F)=CCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The InChIKey is MLKJHPSQYXSDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O3/c1-26-18(24)17(21)6-4-2-3-5-7-22-19(25)23-20-11-14-8-15(12-20)10-16(9-14)13-20/h6,14-16H,2-5,7-13H2,1H3,(H2,22,23,25).
What are the key properties of methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate has a molecular weight of 366.48 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate is sourced from PubChem (CID 68876099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).