tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate

C13H21F2NO3 — CID 148974759

IUPACtert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO3/c1-12(2,3)19-10(17)8-16-11(18)9-4-6-13(14,15)7-5-9/h9H,4-8H2,1-3H3,(H,16,18)
InChIKeyPUOUVZPRMLEMFX-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate

tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate (PubChem CID 148974759) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate
PubChem CID148974759
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nametert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H21F2NO3/c1-12(2,3)19-10(17)8-16-11(18)9-4-6-13(14,15)7-5-9/h9H,4-8H2,1-3H3,(H,16,18)
InChIKeyPUOUVZPRMLEMFX-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate (CID 148974759) is tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate?
The InChIKey is PUOUVZPRMLEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-12(2,3)19-10(17)8-16-11(18)9-4-6-13(14,15)7-5-9/h9H,4-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate?
tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate has a molecular weight of 277.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4,4-difluorocyclohexanecarbonyl)amino]acetate is sourced from PubChem (CID 148974759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).