tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate

C16H27F2NO3 — CID 166100963

IUPACtert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H27F2NO3/c1-15(2,3)22-14(20)19-9-6-13(10-19)21-11-12-4-7-16(17,18)8-5-12/h12-13H,4-11H2,1-3H3
InChIKeyUBSQRZHWYIYYLL-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 166100963) has the molecular formula C16H27F2NO3 and a molecular weight of 319.39 g/mol. Its IUPAC name is tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID166100963
Molecular FormulaC16H27F2NO3
Molecular Weight319.39 g/mol
Exact Mass319.20
IUPAC Nametert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCC2CCC(F)(F)CC2)C1
InChIInChI=1S/C16H27F2NO3/c1-15(2,3)22-14(20)19-9-6-13(10-19)21-11-12-4-7-16(17,18)8-5-12/h12-13H,4-11H2,1-3H3
InChIKeyUBSQRZHWYIYYLL-UHFFFAOYSA-N
XLogP3.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate (CID 166100963) is tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCC2CCC(F)(F)CC2)C1.
What is the InChIKey of tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is UBSQRZHWYIYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO3/c1-15(2,3)22-14(20)19-9-6-13(10-19)21-11-12-4-7-16(17,18)8-5-12/h12-13H,4-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,4-difluorocyclohexyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166100963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).