1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid

C12H13FN2O4 — CID 55228417

IUPAC1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2F)CC1C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-7-5-14(6-9(7)12(16)17)11-3-2-8(15(18)19)4-10(11)13/h2-4,7,9H,5-6H2,1H3,(H,16,17)
InChIKeyIOHRNOMKBJPFTJ-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.89
Rot. Bonds3

About 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid

1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 55228417) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID55228417
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2F)CC1C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-7-5-14(6-9(7)12(16)17)11-3-2-8(15(18)19)4-10(11)13/h2-4,7,9H,5-6H2,1H3,(H,16,17)
InChIKeyIOHRNOMKBJPFTJ-UHFFFAOYSA-N
XLogP1.89
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-(2-fluoro-4-nitrophenyl)-1,3,3a,4,7,7a-hexahydroisoindole
CID 133322945
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid (CID 55228417) is 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid is CC1CN(c2ccc([N+](=O)[O-])cc2F)CC1C(=O)O.
What is the InChIKey of 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IOHRNOMKBJPFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-7-5-14(6-9(7)12(16)17)11-3-2-8(15(18)19)4-10(11)13/h2-4,7,9H,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid?
1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 268.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrophenyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55228417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).