4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid

C14H16F2N2O3 — CID 63076686

IUPAC4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
SMILESNC(=O)CC1CCN(c2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16F2N2O3/c15-10-6-9(14(20)21)7-11(16)13(10)18-3-1-8(2-4-18)5-12(17)19/h6-8H,1-5H2,(H2,17,19)(H,20,21)
InChIKeyDEPQKTIJRZCADK-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.75
Rot. Bonds4

About 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid

4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid (PubChem CID 63076686) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
PubChem CID63076686
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid
SMILESNC(=O)CC1CCN(c2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C14H16F2N2O3/c15-10-6-9(14(20)21)7-11(16)13(10)18-3-1-8(2-4-18)5-12(17)19/h6-8H,1-5H2,(H2,17,19)(H,20,21)
InChIKeyDEPQKTIJRZCADK-UHFFFAOYSA-N
XLogP1.75
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid (CID 63076686) is 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid is NC(=O)CC1CCN(c2c(F)cc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid?
The InChIKey is DEPQKTIJRZCADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c15-10-6-9(14(20)21)7-11(16)13(10)18-3-1-8(2-4-18)5-12(17)19/h6-8H,1-5H2,(H2,17,19)(H,20,21).
What are the key properties of 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid?
4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-2-oxoethyl)piperidin-1-yl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63076686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).