(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one

C12H18F2O3 — CID 101145532

IUPAC(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@@H]([C@@H]2CCC(F)(F)C2)O1
InChIInChI=1S/C12H18F2O3/c1-11(2,3)10-16-8(9(15)17-10)7-4-5-12(13,14)6-7/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m1/s1
InChIKeyRJQUMOTUPOJBKJ-NQMVMOMDSA-N
MW248.27 g/mol
LogP2.74
Rot. Bonds1

About (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one

(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one (PubChem CID 101145532) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one
PubChem CID101145532
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@H]1OC(=O)[C@@H]([C@@H]2CCC(F)(F)C2)O1
InChIInChI=1S/C12H18F2O3/c1-11(2,3)10-16-8(9(15)17-10)7-4-5-12(13,14)6-7/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m1/s1
InChIKeyRJQUMOTUPOJBKJ-NQMVMOMDSA-N
XLogP2.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2-tert-butyl-5-(cyclohexylmethyl)-1,3-dioxolan-4-one
CID 101336634

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one?
The IUPAC name of (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one (CID 101145532) is (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one.
What is the SMILES notation for (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one?
The canonical SMILES for (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one is CC(C)(C)[C@H]1OC(=O)[C@@H]([C@@H]2CCC(F)(F)C2)O1.
What is the InChIKey of (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one?
The InChIKey is RJQUMOTUPOJBKJ-NQMVMOMDSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-11(2,3)10-16-8(9(15)17-10)7-4-5-12(13,14)6-7/h7-8,10H,4-6H2,1-3H3/t7-,8-,10-/m1/s1.
What are the key properties of (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one?
(2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one has a molecular weight of 248.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-tert-butyl-5-[(1R)-3,3-difluorocyclopentyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 101145532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).