ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate

C21H33FN2O3 — CID 42641520

IUPACethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
SMILESCCOC(=O)/C(F)=C/CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33FN2O3/c1-2-27-19(25)18(22)7-5-3-4-6-8-23-20(26)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h7,15-17H,2-6,8-14H2,1H3,(H2,23,24,26)/b18-7-
InChIKeyUEGQILPSCZYVPB-WSVATBPTSA-N
MW380.50 g/mol
LogP4.23
Rot. Bonds9

About ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate

ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate (PubChem CID 42641520) has the molecular formula C21H33FN2O3 and a molecular weight of 380.50 g/mol. Its IUPAC name is ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
PubChem CID42641520
Molecular FormulaC21H33FN2O3
Molecular Weight380.50 g/mol
Exact Mass380.25
IUPAC Nameethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
SMILESCCOC(=O)/C(F)=C/CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33FN2O3/c1-2-27-19(25)18(22)7-5-3-4-6-8-23-20(26)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h7,15-17H,2-6,8-14H2,1H3,(H2,23,24,26)/b18-7-
InChIKeyUEGQILPSCZYVPB-WSVATBPTSA-N
XLogP4.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.23
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 ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The IUPAC name of ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate (CID 42641520) is ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate.
What is the SMILES notation for ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The canonical SMILES for ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate is CCOC(=O)/C(F)=C/CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The InChIKey is UEGQILPSCZYVPB-WSVATBPTSA-N. The full InChI is InChI=1S/C21H33FN2O3/c1-2-27-19(25)18(22)7-5-3-4-6-8-23-20(26)24-21-12-15-9-16(13-21)11-17(10-15)14-21/h7,15-17H,2-6,8-14H2,1H3,(H2,23,24,26)/b18-7-.
What are the key properties of ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate has a molecular weight of 380.50 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate is sourced from PubChem (CID 42641520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).