tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate

C12H24F2N2O3 — CID 14720037

IUPACtert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate
SMILESCC(C)C(N)C(O)C(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24F2N2O3/c1-7(2)8(15)9(17)12(13,14)6-16-10(18)19-11(3,4)5/h7-9,17H,6,15H2,1-5H3,(H,16,18)
InChIKeyVNFYZPNCOWLZLG-UHFFFAOYSA-N
MW282.33 g/mol
LogP1.49
Rot. Bonds5

About tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate

tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate (PubChem CID 14720037) has the molecular formula C12H24F2N2O3 and a molecular weight of 282.33 g/mol. Its IUPAC name is tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate
PubChem CID14720037
Molecular FormulaC12H24F2N2O3
Molecular Weight282.33 g/mol
Exact Mass282.18
IUPAC Nametert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate
SMILESCC(C)C(N)C(O)C(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H24F2N2O3/c1-7(2)8(15)9(17)12(13,14)6-16-10(18)19-11(3,4)5/h7-9,17H,6,15H2,1-5H3,(H,16,18)
InChIKeyVNFYZPNCOWLZLG-UHFFFAOYSA-N
XLogP1.49
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate?
The IUPAC name of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate (CID 14720037) is tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate?
The canonical SMILES for tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate is CC(C)C(N)C(O)C(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate?
The InChIKey is VNFYZPNCOWLZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2O3/c1-7(2)8(15)9(17)12(13,14)6-16-10(18)19-11(3,4)5/h7-9,17H,6,15H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate?
tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate has a molecular weight of 282.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-methylhexyl)carbamate is sourced from PubChem (CID 14720037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).