1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C13H15FN2O4 — CID 115980885

IUPAC1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15FN2O4/c1-13(12(17)18)2-3-15(8-13)7-9-4-10(14)6-11(5-9)16(19)20/h4-6H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyNSIZEUGZTQHSDK-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.03
Rot. Bonds4

About 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 115980885) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID115980885
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15FN2O4/c1-13(12(17)18)2-3-15(8-13)7-9-4-10(14)6-11(5-9)16(19)20/h4-6H,2-3,7-8H2,1H3,(H,17,18)
InChIKeyNSIZEUGZTQHSDK-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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

3-methyl-1-[(4-nitrophenyl)methyl]piperidine-3-carboxylic acid
CID 63136944
1-[(3-fluoro-5-nitrophenyl)methyl]-3-propan-2-ylazetidin-3-ol
CID 112649130
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 105404636
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046301
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 63147825
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064262
1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112648136
1-[[3-(aminomethyl)-5-fluorophenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317892
3-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrrolidin-3-yl]propanoic acid
CID 115980913
1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046250

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 115980885) is 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2cc(F)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NSIZEUGZTQHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-13(12(17)18)2-3-15(8-13)7-9-4-10(14)6-11(5-9)16(19)20/h4-6H,2-3,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115980885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).