1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate

C21H29FO4 — CID 14785238

IUPAC1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate
SMILESCOC(=O)C(C)(F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C21H29FO4/c1-14-11-12-16(20(2,3)15-9-7-6-8-10-15)17(13-14)26-19(24)21(4,22)18(23)25-5/h6-10,14,16-17H,11-13H2,1-5H3/t14-,16-,17-,21?/m1/s1
InChIKeyRRCGTSPERFVHCU-BROWDQIMSA-N
MW364.46 g/mol
LogP4.21
Rot. Bonds5

About 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate

1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate (PubChem CID 14785238) has the molecular formula C21H29FO4 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate
PubChem CID14785238
Molecular FormulaC21H29FO4
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate
SMILESCOC(=O)C(C)(F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C21H29FO4/c1-14-11-12-16(20(2,3)15-9-7-6-8-10-15)17(13-14)26-19(24)21(4,22)18(23)25-5/h6-10,14,16-17H,11-13H2,1-5H3/t14-,16-,17-,21?/m1/s1
InChIKeyRRCGTSPERFVHCU-BROWDQIMSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate?
The IUPAC name of 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate (CID 14785238) is 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate?
The canonical SMILES for 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate is COC(=O)C(C)(F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate?
The InChIKey is RRCGTSPERFVHCU-BROWDQIMSA-N. The full InChI is InChI=1S/C21H29FO4/c1-14-11-12-16(20(2,3)15-9-7-6-8-10-15)17(13-14)26-19(24)21(4,22)18(23)25-5/h6-10,14,16-17H,11-13H2,1-5H3/t14-,16-,17-,21?/m1/s1.
What are the key properties of 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate?
1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate has a molecular weight of 364.46 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-fluoro-2-methylpropanedioate is sourced from PubChem (CID 14785238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).