1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid

C13H15FN2O4 — CID 107350130

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15FN2O4/c1-13(12(17)18)6-3-7-15(13)8-9-4-2-5-10(11(9)14)16(19)20/h2,4-5H,3,6-8H2,1H3,(H,17,18)
InChIKeyNAAUUKRMJXLHSA-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.17
Rot. Bonds4

About 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid

1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 107350130) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID107350130
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1Cc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C13H15FN2O4/c1-13(12(17)18)6-3-7-15(13)8-9-4-2-5-10(11(9)14)16(19)20/h2,4-5H,3,6-8H2,1H3,(H,17,18)
InChIKeyNAAUUKRMJXLHSA-UHFFFAOYSA-N
XLogP2.17
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.17
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

1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 107348421
1-[(5-chloro-2-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598857
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-[(2-chloro-5-fluorophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 102616851
3-[(2-fluoro-3-nitrophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 107349892
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
1-(2-amino-6-nitrobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 69062808
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 107353715
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid (CID 107350130) is 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1Cc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NAAUUKRMJXLHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-13(12(17)18)6-3-7-15(13)8-9-4-2-5-10(11(9)14)16(19)20/h2,4-5H,3,6-8H2,1H3,(H,17,18).
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107350130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).