methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate

C26H33FO4 — CID 153062285

IUPACmethyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H33FO4/c1-15(25(29)30-2)5-23(28)21-9-20(19-3-4-19)24(10-22(21)27)31-14-26-11-16-6-17(12-26)8-18(7-16)13-26/h9-10,15-19H,3-8,11-14H2,1-2H3/t15-,16?,17?,18?,26?/m1/s1
InChIKeyVJRKFBRFWADMMG-VTKOLAJRSA-N
MW428.54 g/mol
LogP5.68
Rot. Bonds8

About methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate

methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate (PubChem CID 153062285) has the molecular formula C26H33FO4 and a molecular weight of 428.54 g/mol. Its IUPAC name is methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
PubChem CID153062285
Molecular FormulaC26H33FO4
Molecular Weight428.54 g/mol
Exact Mass428.24
IUPAC Namemethyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate
SMILESCOC(=O)[C@H](C)CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C26H33FO4/c1-15(25(29)30-2)5-23(28)21-9-20(19-3-4-19)24(10-22(21)27)31-14-26-11-16-6-17(12-26)8-18(7-16)13-26/h9-10,15-19H,3-8,11-14H2,1-2H3/t15-,16?,17?,18?,26?/m1/s1
InChIKeyVJRKFBRFWADMMG-VTKOLAJRSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate with MolForge

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Related Compounds

methyl 2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-methoxypropanoate
CID 129315065
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
(2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-(cyclopropylmethyl)-4-oxobutanoic acid;sulfane
CID 159550564
(3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-3-ethyl-6,6-dimethylheptane-1,4-dione
CID 149098778
2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]-3-cyclopropylpropanoic acid
CID 135328508
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
CID 118648878
4-(1-adamantylmethoxy)-5-cyclopropyl-N-(1-ethylcyclopropyl)-2-fluorobenzamide
CID 160780008
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2-methylpyrrolidine-2-carboxylate
CID 118653810
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-methylpyrrolidine-2-carboxylate
CID 130184826
4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 90016435

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate (CID 153062285) is methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate is COC(=O)[C@H](C)CC(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate?
The InChIKey is VJRKFBRFWADMMG-VTKOLAJRSA-N. The full InChI is InChI=1S/C26H33FO4/c1-15(25(29)30-2)5-23(28)21-9-20(19-3-4-19)24(10-22(21)27)31-14-26-11-16-6-17(12-26)8-18(7-16)13-26/h9-10,15-19H,3-8,11-14H2,1-2H3/t15-,16?,17?,18?,26?/m1/s1.
What are the key properties of methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate?
methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate has a molecular weight of 428.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 153062285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).