tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate

C12H19F2NO3 — CID 177183332

IUPACtert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1CC(F)(F)C1
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-9(16)4-5-15-10(17)8-6-12(13,14)7-8/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyYHSREEVABNIIDC-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate

tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate (PubChem CID 177183332) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate
PubChem CID177183332
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Nametert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1CC(F)(F)C1
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-9(16)4-5-15-10(17)8-6-12(13,14)7-8/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeyYHSREEVABNIIDC-UHFFFAOYSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate (CID 177183332) is tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C1CC(F)(F)C1.
What is the InChIKey of tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate?
The InChIKey is YHSREEVABNIIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(2,3)18-9(16)4-5-15-10(17)8-6-12(13,14)7-8/h8H,4-7H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate?
tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate has a molecular weight of 263.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate is sourced from PubChem (CID 177183332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).