3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C8H14F2N2O2 — CID 129496671

IUPAC3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESNCCC(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C8H14F2N2O2/c9-8(10)3-6(4-13)12(5-8)7(14)1-2-11/h6,13H,1-5,11H2/t6-/m0/s1
InChIKeyFHCZWZTUYUNWPT-LURJTMIESA-N
MW208.21 g/mol
LogP-0.44
Rot. Bonds3

About 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129496671) has the molecular formula C8H14F2N2O2 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID129496671
Molecular FormulaC8H14F2N2O2
Molecular Weight208.21 g/mol
Exact Mass208.10
IUPAC Name3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESNCCC(=O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C8H14F2N2O2/c9-8(10)3-6(4-13)12(5-8)7(14)1-2-11/h6,13H,1-5,11H2/t6-/m0/s1
InChIKeyFHCZWZTUYUNWPT-LURJTMIESA-N
XLogP-0.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 129496671) is 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is NCCC(=O)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is FHCZWZTUYUNWPT-LURJTMIESA-N. The full InChI is InChI=1S/C8H14F2N2O2/c9-8(10)3-6(4-13)12(5-8)7(14)1-2-11/h6,13H,1-5,11H2/t6-/m0/s1.
What are the key properties of 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 208.21 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129496671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).