methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate

C20H31FN2O3 — CID 68876097

IUPACmethyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate
SMILESCOC(=O)/C(F)=C/CCCCCN(C(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31FN2O3/c1-26-18(24)17(21)6-4-2-3-5-7-23(19(22)25)20-11-14-8-15(12-20)10-16(9-14)13-20/h6,14-16H,2-5,7-13H2,1H3,(H2,22,25)/b17-6-
InChIKeyBYEKETBQKJPBDU-FMQZQXMHSA-N
MW366.48 g/mol
LogP3.92
Rot. Bonds8

About methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate

methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate (PubChem CID 68876097) has the molecular formula C20H31FN2O3 and a molecular weight of 366.48 g/mol. Its IUPAC name is methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate
PubChem CID68876097
Molecular FormulaC20H31FN2O3
Molecular Weight366.48 g/mol
Exact Mass366.23
IUPAC Namemethyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate
SMILESCOC(=O)/C(F)=C/CCCCCN(C(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31FN2O3/c1-26-18(24)17(21)6-4-2-3-5-7-23(19(22)25)20-11-14-8-15(12-20)10-16(9-14)13-20/h6,14-16H,2-5,7-13H2,1H3,(H2,22,25)/b17-6-
InChIKeyBYEKETBQKJPBDU-FMQZQXMHSA-N
XLogP3.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate?
The IUPAC name of methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate (CID 68876097) is methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate.
What is the SMILES notation for methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate?
The canonical SMILES for methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate is COC(=O)/C(F)=C/CCCCCN(C(N)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate?
The InChIKey is BYEKETBQKJPBDU-FMQZQXMHSA-N. The full InChI is InChI=1S/C20H31FN2O3/c1-26-18(24)17(21)6-4-2-3-5-7-23(19(22)25)20-11-14-8-15(12-20)10-16(9-14)13-20/h6,14-16H,2-5,7-13H2,1H3,(H2,22,25)/b17-6-.
What are the key properties of methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate?
methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate has a molecular weight of 366.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate is sourced from PubChem (CID 68876097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).