ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate

C21H29FO6 — CID 57443965

IUPACditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)C(C)(C(=O)OC(C)(C)C)c1ccc(C2OCCO2)c(F)c1
InChIInChI=1S/C21H29FO6/c1-19(2,3)27-17(23)21(7,18(24)28-20(4,5)6)13-8-9-14(15(22)12-13)16-25-10-11-26-16/h8-9,12,16H,10-11H2,1-7H3
InChIKeyDZEPYUYBTLGRTH-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.81
Rot. Bonds4

About ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate

ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate (PubChem CID 57443965) has the molecular formula C21H29FO6 and a molecular weight of 396.46 g/mol. Its IUPAC name is ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate
PubChem CID57443965
Molecular FormulaC21H29FO6
Molecular Weight396.46 g/mol
Exact Mass396.19
IUPAC Nameditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate
SMILESCC(C)(C)OC(=O)C(C)(C(=O)OC(C)(C)C)c1ccc(C2OCCO2)c(F)c1
InChIInChI=1S/C21H29FO6/c1-19(2,3)27-17(23)21(7,18(24)28-20(4,5)6)13-8-9-14(15(22)12-13)16-25-10-11-26-16/h8-9,12,16H,10-11H2,1-7H3
InChIKeyDZEPYUYBTLGRTH-UHFFFAOYSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate?
The IUPAC name of ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate (CID 57443965) is ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate.
What is the SMILES notation for ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate?
The canonical SMILES for ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate is CC(C)(C)OC(=O)C(C)(C(=O)OC(C)(C)C)c1ccc(C2OCCO2)c(F)c1.
What is the InChIKey of ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate?
The InChIKey is DZEPYUYBTLGRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO6/c1-19(2,3)27-17(23)21(7,18(24)28-20(4,5)6)13-8-9-14(15(22)12-13)16-25-10-11-26-16/h8-9,12,16H,10-11H2,1-7H3.
What are the key properties of ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate?
ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate has a molecular weight of 396.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-(1,3-dioxolan-2-yl)-3-fluorophenyl]-2-methylpropanedioate is sourced from PubChem (CID 57443965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).