tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol

C16H28F2N2O4 — CID 170615210

IUPACtert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol
SMILESCC1CN(C(=O)C2CC(F)(F)C2)CCN1C(=O)OC(C)(C)C.CO
InChIInChI=1S/C15H24F2N2O3.CH4O/c1-10-9-18(12(20)11-7-15(16,17)8-11)5-6-19(10)13(21)22-14(2,3)4;1-2/h10-11H,5-9H2,1-4H3;2H,1H3
InChIKeyVCKYEPHNXFBYPR-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.11
Rot. Bonds1

About tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol

tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol (PubChem CID 170615210) has the molecular formula C16H28F2N2O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol
PubChem CID170615210
Molecular FormulaC16H28F2N2O4
Molecular Weight350.41 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol
SMILESCC1CN(C(=O)C2CC(F)(F)C2)CCN1C(=O)OC(C)(C)C.CO
InChIInChI=1S/C15H24F2N2O3.CH4O/c1-10-9-18(12(20)11-7-15(16,17)8-11)5-6-19(10)13(21)22-14(2,3)4;1-2/h10-11H,5-9H2,1-4H3;2H,1H3
InChIKeyVCKYEPHNXFBYPR-UHFFFAOYSA-N
XLogP2.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol?
The IUPAC name of tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol (CID 170615210) is tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol.
What is the SMILES notation for tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol?
The canonical SMILES for tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol is CC1CN(C(=O)C2CC(F)(F)C2)CCN1C(=O)OC(C)(C)C.CO.
What is the InChIKey of tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol?
The InChIKey is VCKYEPHNXFBYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F2N2O3.CH4O/c1-10-9-18(12(20)11-7-15(16,17)8-11)5-6-19(10)13(21)22-14(2,3)4;1-2/h10-11H,5-9H2,1-4H3;2H,1H3.
What are the key properties of tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol?
tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol has a molecular weight of 350.41 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-difluorocyclobutanecarbonyl)-2-methylpiperazine-1-carboxylate;methanol is sourced from PubChem (CID 170615210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).