2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid

C13H14F2N2O6 — CID 140776228

IUPAC2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
SMILESCN(C)c1cc(F)c([C@H](C[N+](=O)[O-])C(C(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C13H14F2N2O6/c1-16(2)6-3-8(14)10(9(15)4-6)7(5-17(22)23)11(12(18)19)13(20)21/h3-4,7,11H,5H2,1-2H3,(H,18,19)(H,20,21)/t7-/m0/s1
InChIKeyVLYFJZBPEWARSF-ZETCQYMHSA-N
MW332.26 g/mol
LogP1.18
Rot. Bonds7

About 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid

2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid (PubChem CID 140776228) has the molecular formula C13H14F2N2O6 and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
PubChem CID140776228
Molecular FormulaC13H14F2N2O6
Molecular Weight332.26 g/mol
Exact Mass332.08
IUPAC Name2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid
SMILESCN(C)c1cc(F)c([C@H](C[N+](=O)[O-])C(C(=O)O)C(=O)O)c(F)c1
InChIInChI=1S/C13H14F2N2O6/c1-16(2)6-3-8(14)10(9(15)4-6)7(5-17(22)23)11(12(18)19)13(20)21/h3-4,7,11H,5H2,1-2H3,(H,18,19)(H,20,21)/t7-/m0/s1
InChIKeyVLYFJZBPEWARSF-ZETCQYMHSA-N
XLogP1.18
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
The IUPAC name of 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid (CID 140776228) is 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid.
What is the SMILES notation for 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
The canonical SMILES for 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid is CN(C)c1cc(F)c([C@H](C[N+](=O)[O-])C(C(=O)O)C(=O)O)c(F)c1.
What is the InChIKey of 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
The InChIKey is VLYFJZBPEWARSF-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H14F2N2O6/c1-16(2)6-3-8(14)10(9(15)4-6)7(5-17(22)23)11(12(18)19)13(20)21/h3-4,7,11H,5H2,1-2H3,(H,18,19)(H,20,21)/t7-/m0/s1.
What are the key properties of 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid?
2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid has a molecular weight of 332.26 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(dimethylamino)-2,6-difluorophenyl]-2-nitroethyl]propanedioic acid is sourced from PubChem (CID 140776228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).