[(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C20H29FO6 — CID 139104530

IUPAC[(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)CCC[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C20H29FO6/c1-16(2,3)26-14(23)19(21)9-7-8-12(19)25-15(24)20-11-10-18(6,13(22)27-20)17(20,4)5/h12H,7-11H2,1-6H3/t12-,18+,19-,20-/m1/s1
InChIKeyNXIUOQCKWHNXID-KFTCGEBBSA-N
MW384.44 g/mol
LogP3.25
Rot. Bonds3

About [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 139104530) has the molecular formula C20H29FO6 and a molecular weight of 384.44 g/mol. Its IUPAC name is [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID139104530
Molecular FormulaC20H29FO6
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name[(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(F)CCC[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C20H29FO6/c1-16(2,3)26-14(23)19(21)9-7-8-12(19)25-15(24)20-11-10-18(6,13(22)27-20)17(20,4)5/h12H,7-11H2,1-6H3/t12-,18+,19-,20-/m1/s1
InChIKeyNXIUOQCKWHNXID-KFTCGEBBSA-N
XLogP3.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 139104530) is [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(F)CCC[C@H]1OC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NXIUOQCKWHNXID-KFTCGEBBSA-N. The full InChI is InChI=1S/C20H29FO6/c1-16(2,3)26-14(23)19(21)9-7-8-12(19)25-15(24)20-11-10-18(6,13(22)27-20)17(20,4)5/h12H,7-11H2,1-6H3/t12-,18+,19-,20-/m1/s1.
What are the key properties of [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentyl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 139104530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).