(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid

C10H16F2N2O3 — CID 167327428

IUPAC(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C10H16F2N2O3/c1-13-7(6-8(15)16)9(17)14-4-2-10(11,12)3-5-14/h7,13H,2-6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyGYJVKXNSWIDHRO-ZETCQYMHSA-N
MW250.24 g/mol
LogP0.31
Rot. Bonds4

About (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid

(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid (PubChem CID 167327428) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
PubChem CID167327428
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid
SMILESCN[C@@H](CC(=O)O)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C10H16F2N2O3/c1-13-7(6-8(15)16)9(17)14-4-2-10(11,12)3-5-14/h7,13H,2-6H2,1H3,(H,15,16)/t7-/m0/s1
InChIKeyGYJVKXNSWIDHRO-ZETCQYMHSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid (CID 167327428) is (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid is CN[C@@H](CC(=O)O)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is GYJVKXNSWIDHRO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c1-13-7(6-8(15)16)9(17)14-4-2-10(11,12)3-5-14/h7,13H,2-6H2,1H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid?
(3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 250.24 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4,4-difluoropiperidin-1-yl)-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 167327428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).