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

C14H23F2NO3 — CID 162445436

IUPACtert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C14H23F2NO3/c1-13(2,3)20-12(19)9-17-11(18)8-10-4-6-14(15,16)7-5-10/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyMVVKFNWIQJVNBF-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.66
Rot. Bonds4

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

tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate (PubChem CID 162445436) has the molecular formula C14H23F2NO3 and a molecular weight of 291.34 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate
PubChem CID162445436
Molecular FormulaC14H23F2NO3
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)CC1CCC(F)(F)CC1
InChIInChI=1S/C14H23F2NO3/c1-13(2,3)20-12(19)9-17-11(18)8-10-4-6-14(15,16)7-5-10/h10H,4-9H2,1-3H3,(H,17,18)
InChIKeyMVVKFNWIQJVNBF-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate (CID 162445436) is tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)CC1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate?
The InChIKey is MVVKFNWIQJVNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO3/c1-13(2,3)20-12(19)9-17-11(18)8-10-4-6-14(15,16)7-5-10/h10H,4-9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate?
tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate has a molecular weight of 291.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(4,4-difluorocyclohexyl)acetyl]amino]acetate is sourced from PubChem (CID 162445436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).