tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate

C13H23F2NO2 — CID 67446059

IUPACtert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate
SMILESCCC(NC1CCC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-5-10(11(17)18-12(2,3)4)16-9-6-7-13(14,15)8-9/h9-10,16H,5-8H2,1-4H3
InChIKeyHMAFVHXRESHHOA-UHFFFAOYSA-N
MW263.33 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate

tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate (PubChem CID 67446059) has the molecular formula C13H23F2NO2 and a molecular weight of 263.33 g/mol. Its IUPAC name is tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate
PubChem CID67446059
Molecular FormulaC13H23F2NO2
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Nametert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate
SMILESCCC(NC1CCC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23F2NO2/c1-5-10(11(17)18-12(2,3)4)16-9-6-7-13(14,15)8-9/h9-10,16H,5-8H2,1-4H3
InChIKeyHMAFVHXRESHHOA-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate?
The IUPAC name of tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate (CID 67446059) is tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate.
What is the SMILES notation for tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate?
The canonical SMILES for tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate is CCC(NC1CCC(F)(F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate?
The InChIKey is HMAFVHXRESHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO2/c1-5-10(11(17)18-12(2,3)4)16-9-6-7-13(14,15)8-9/h9-10,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate?
tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate has a molecular weight of 263.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,3-difluorocyclopentyl)amino]butanoate is sourced from PubChem (CID 67446059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).