3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one

C7H12F2N2O2 — CID 116991756

IUPAC3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one
SMILESNCC(O)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C7H12F2N2O2/c8-7(9)1-2-11(4-7)6(13)5(12)3-10/h5,12H,1-4,10H2
InChIKeyKUHTXCQPUHFOCF-UHFFFAOYSA-N
MW194.18 g/mol
LogP-0.83
Rot. Bonds2

About 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one

3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one (PubChem CID 116991756) has the molecular formula C7H12F2N2O2 and a molecular weight of 194.18 g/mol. Its IUPAC name is 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one
PubChem CID116991756
Molecular FormulaC7H12F2N2O2
Molecular Weight194.18 g/mol
Exact Mass194.09
IUPAC Name3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one
SMILESNCC(O)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C7H12F2N2O2/c8-7(9)1-2-11(4-7)6(13)5(12)3-10/h5,12H,1-4,10H2
InChIKeyKUHTXCQPUHFOCF-UHFFFAOYSA-N
XLogP-0.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one?
The IUPAC name of 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one (CID 116991756) is 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one.
What is the SMILES notation for 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one?
The canonical SMILES for 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one is NCC(O)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one?
The InChIKey is KUHTXCQPUHFOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O2/c8-7(9)1-2-11(4-7)6(13)5(12)3-10/h5,12H,1-4,10H2.
What are the key properties of 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one?
3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one has a molecular weight of 194.18 g/mol, XLogP of -0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxypropan-1-one is sourced from PubChem (CID 116991756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).