3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid

C8H14F2N2O2 — CID 116991624

IUPAC3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid
SMILESNC(CC(=O)O)CN1CCC(F)(F)C1
InChIInChI=1S/C8H14F2N2O2/c9-8(10)1-2-12(5-8)4-6(11)3-7(13)14/h6H,1-5,11H2,(H,13,14)
InChIKeyZESJYXFQWPCPQI-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.13
Rot. Bonds4

About 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid

3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid (PubChem CID 116991624) has the molecular formula C8H14F2N2O2 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid
PubChem CID116991624
Molecular FormulaC8H14F2N2O2
Molecular Weight208.21 g/mol
Exact Mass208.10
IUPAC Name3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid
SMILESNC(CC(=O)O)CN1CCC(F)(F)C1
InChIInChI=1S/C8H14F2N2O2/c9-8(10)1-2-12(5-8)4-6(11)3-7(13)14/h6H,1-5,11H2,(H,13,14)
InChIKeyZESJYXFQWPCPQI-UHFFFAOYSA-N
XLogP0.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid?
The IUPAC name of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid (CID 116991624) is 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid?
The canonical SMILES for 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid is NC(CC(=O)O)CN1CCC(F)(F)C1.
What is the InChIKey of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid?
The InChIKey is ZESJYXFQWPCPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O2/c9-8(10)1-2-12(5-8)4-6(11)3-7(13)14/h6H,1-5,11H2,(H,13,14).
What are the key properties of 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid?
3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid has a molecular weight of 208.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3-difluoropyrrolidin-1-yl)butanoic acid is sourced from PubChem (CID 116991624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).