(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C12H12FN3O4 — CID 155172861

IUPAC(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O4/c13-7-1-2-10(11(3-7)16(19)20)14-5-9-4-8(14)6-15(9)12(17)18/h1-3,8-9H,4-6H2,(H,17,18)/t8-,9-/m1/s1
InChIKeyQYYZAFLKBYEDNX-RKDXNWHRSA-N
MW281.24 g/mol
LogP1.67
Rot. Bonds2

About (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 155172861) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID155172861
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O4/c13-7-1-2-10(11(3-7)16(19)20)14-5-9-4-8(14)6-15(9)12(17)18/h1-3,8-9H,4-6H2,(H,17,18)/t8-,9-/m1/s1
InChIKeyQYYZAFLKBYEDNX-RKDXNWHRSA-N
XLogP1.67
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-5-(7-fluoro-2-methyl-5-nitroindazol-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 139414089
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
5-(4-amino-2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 154467323
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810648
1-(4-fluoro-2-nitrophenyl)-5-methylpiperidin-3-amine
CID 79994407
tert-butyl (1S,4S)-5-[4-(1,4-dimethoxy-4-oxobutan-2-yl)-2-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 140744553
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-nitrophenyl]ethanone
CID 47299190
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
tert-butyl (1S,4S)-5-(2-formyl-4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 122652633
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 155172861) is (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@H]2C[C@@H]1CN2c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QYYZAFLKBYEDNX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H12FN3O4/c13-7-1-2-10(11(3-7)16(19)20)14-5-9-4-8(14)6-15(9)12(17)18/h1-3,8-9H,4-6H2,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 281.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(4-fluoro-2-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 155172861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).