1-adamantyl 2-phenylbutanoate

C20H26O2 — CID 101257147

IUPAC1-adamantyl 2-phenylbutanoate
SMILESCCC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H26O2/c1-2-18(17-6-4-3-5-7-17)19(21)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3
InChIKeyHFGRTNKJYAFIRV-UHFFFAOYSA-N
MW298.43 g/mol
LogP4.69
Rot. Bonds4

About 1-adamantyl 2-phenylbutanoate

1-adamantyl 2-phenylbutanoate (PubChem CID 101257147) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 1-adamantyl 2-phenylbutanoate.

Molecular Properties

Compound Name1-adamantyl 2-phenylbutanoate
PubChem CID101257147
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name1-adamantyl 2-phenylbutanoate
SMILESCCC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C20H26O2/c1-2-18(17-6-4-3-5-7-17)19(21)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3
InChIKeyHFGRTNKJYAFIRV-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753901
1-adamantyl 2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 110186176
amino 2-phenylbutanoate
CID 21430295
carbonochloridoyl 2-phenylbutanoate
CID 88710388
ethenyl 2-phenylbutanoate
CID 10932238
ethyl 2-phenylbutanoate;sulfane
CID 174662373
aminomethyl 2-phenylbutanoate
CID 175260963
formaldehyde;bis(phenyl 2-phenylbutanoate)
CID 174580951
1-adamantyl benzoate
CID 2753105
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
(2R)-2-phenylbutanamide
CID 139147476
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylbutanoate
CID 161187729

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-phenylbutanoate?
The IUPAC name of 1-adamantyl 2-phenylbutanoate (CID 101257147) is 1-adamantyl 2-phenylbutanoate.
What is the SMILES notation for 1-adamantyl 2-phenylbutanoate?
The canonical SMILES for 1-adamantyl 2-phenylbutanoate is CCC(C(=O)OC12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of 1-adamantyl 2-phenylbutanoate?
The InChIKey is HFGRTNKJYAFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-2-18(17-6-4-3-5-7-17)19(21)22-20-11-14-8-15(12-20)10-16(9-14)13-20/h3-7,14-16,18H,2,8-13H2,1H3.
What are the key properties of 1-adamantyl 2-phenylbutanoate?
1-adamantyl 2-phenylbutanoate has a molecular weight of 298.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-phenylbutanoate is sourced from PubChem (CID 101257147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).