(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid

C8H12F2N2O3 — CID 176706834

IUPAC(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N1CCC(F)(F)C1)C(=O)O
InChIInChI=1S/C8H12F2N2O3/c9-8(10)1-2-12(4-8)6(13)3-5(11)7(14)15/h5H,1-4,11H2,(H,14,15)/t5-/m0/s1
InChIKeyKMZZGUJEGIWRPE-YFKPBYRVSA-N
MW222.19 g/mol
LogP-0.34
Rot. Bonds3

About (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 176706834) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID176706834
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Name(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)N1CCC(F)(F)C1)C(=O)O
InChIInChI=1S/C8H12F2N2O3/c9-8(10)1-2-12(4-8)6(13)3-5(11)7(14)15/h5H,1-4,11H2,(H,14,15)/t5-/m0/s1
InChIKeyKMZZGUJEGIWRPE-YFKPBYRVSA-N
XLogP-0.34
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid (CID 176706834) is (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid is N[C@@H](CC(=O)N1CCC(F)(F)C1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is KMZZGUJEGIWRPE-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c9-8(10)1-2-12(4-8)6(13)3-5(11)7(14)15/h5H,1-4,11H2,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 222.19 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 176706834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).