propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate

C22H35FN2O3 — CID 68876845

IUPACpropan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
SMILESCC(C)OC(=O)C(F)=CCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H35FN2O3/c1-15(2)28-20(26)19(23)7-5-3-4-6-8-24-21(27)25-22-12-16-9-17(13-22)11-18(10-16)14-22/h7,15-18H,3-6,8-14H2,1-2H3,(H2,24,25,27)
InChIKeyJICJABUXOIDBPB-UHFFFAOYSA-N
MW394.53 g/mol
LogP4.62
Rot. Bonds9

About propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate

propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate (PubChem CID 68876845) has the molecular formula C22H35FN2O3 and a molecular weight of 394.53 g/mol. Its IUPAC name is propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
PubChem CID68876845
Molecular FormulaC22H35FN2O3
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Namepropan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
SMILESCC(C)OC(=O)C(F)=CCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H35FN2O3/c1-15(2)28-20(26)19(23)7-5-3-4-6-8-24-21(27)25-22-12-16-9-17(13-22)11-18(10-16)14-22/h7,15-18H,3-6,8-14H2,1-2H3,(H2,24,25,27)
InChIKeyJICJABUXOIDBPB-UHFFFAOYSA-N
XLogP4.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.62
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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Related Compounds

(Z)-ethyl 2-fluoro-8-(3-adamantylureido)oct-2-enoate
CID 42641520
methyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
CID 44133591
propan-2-yl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
CID 44133592
(Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid
CID 44133593
1-(1-adamantyl)-3-[(Z)-7-fluoro-8-methoxyoct-6-enyl]urea
CID 44133595
tert-butyl (Z)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
CID 44133596
ethyl (Z)-5-(1-adamantylcarbamoylamino)-2-fluoropent-2-enoate
CID 57898549
8-(1-Adamantylcarbamoylamino)-2-fluorooct-2-enoic acid
CID 68556515
(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid
CID 68875176
methyl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate
CID 68876097
Methyl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate
CID 68876099
propan-2-yl (Z)-8-[1-adamantyl(carbamoyl)amino]-2-fluorooct-2-enoate
CID 68876842

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The IUPAC name of propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate (CID 68876845) is propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate.
What is the SMILES notation for propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The canonical SMILES for propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate is CC(C)OC(=O)C(F)=CCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
The InChIKey is JICJABUXOIDBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN2O3/c1-15(2)28-20(26)19(23)7-5-3-4-6-8-24-21(27)25-22-12-16-9-17(13-22)11-18(10-16)14-22/h7,15-18H,3-6,8-14H2,1-2H3,(H2,24,25,27).
What are the key properties of propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate?
propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate has a molecular weight of 394.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoate is sourced from PubChem (CID 68876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).