2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate

C25H39FO2 — CID 58779919

IUPAC2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate
SMILESCCC(C)(OC(=O)C(C)CC1C2CCC(C2)C1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39FO2/c1-4-24(3,25-12-16-8-17(13-25)10-18(9-16)14-25)28-23(27)15(2)7-21-19-5-6-20(11-19)22(21)26/h15-22H,4-14H2,1-3H3
InChIKeyUFZVGCXYZRKRRJ-UHFFFAOYSA-N
MW390.58 g/mol
LogP6.33
Rot. Bonds6

About 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate

2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate (PubChem CID 58779919) has the molecular formula C25H39FO2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate.

Molecular Properties

Compound Name2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate
PubChem CID58779919
Molecular FormulaC25H39FO2
Molecular Weight390.58 g/mol
Exact Mass390.29
IUPAC Name2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate
SMILESCCC(C)(OC(=O)C(C)CC1C2CCC(C2)C1F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H39FO2/c1-4-24(3,25-12-16-8-17(13-25)10-18(9-16)14-25)28-23(27)15(2)7-21-19-5-6-20(11-19)22(21)26/h15-22H,4-14H2,1-3H3
InChIKeyUFZVGCXYZRKRRJ-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate?
The IUPAC name of 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate (CID 58779919) is 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate.
What is the SMILES notation for 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate?
The canonical SMILES for 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate is CCC(C)(OC(=O)C(C)CC1C2CCC(C2)C1F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate?
The InChIKey is UFZVGCXYZRKRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39FO2/c1-4-24(3,25-12-16-8-17(13-25)10-18(9-16)14-25)28-23(27)15(2)7-21-19-5-6-20(11-19)22(21)26/h15-22H,4-14H2,1-3H3.
What are the key properties of 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate?
2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate has a molecular weight of 390.58 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)butan-2-yl 3-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-2-methylpropanoate is sourced from PubChem (CID 58779919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).