3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine

C13H17FN2O4 — CID 176705419

IUPAC3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
SMILESCOC(OC)C1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H17FN2O4/c1-19-13(20-2)9-5-6-15(8-9)12-4-3-10(16(17)18)7-11(12)14/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDXCAOZDHWRYUDG-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.18
Rot. Bonds5

About 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine

3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine (PubChem CID 176705419) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
PubChem CID176705419
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine
SMILESCOC(OC)C1CCN(c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C13H17FN2O4/c1-19-13(20-2)9-5-6-15(8-9)12-4-3-10(16(17)18)7-11(12)14/h3-4,7,9,13H,5-6,8H2,1-2H3
InChIKeyDXCAOZDHWRYUDG-UHFFFAOYSA-N
XLogP2.18
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-(2-fluoro-4-nitrophenyl)-6-methyl-3,6-diazabicyclo[3.1.1]heptane
CID 176615798
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946
1-(2-fluoro-4-nitrophenyl)-3-prop-2-enoxypyrrolidine
CID 133465243
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetonitrile
CID 69324215
N,N-diethyl-2-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-phenylacetamide
CID 69324257
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
N-(3,5-dimethoxyphenyl)-1-(2-fluoro-4-nitrophenyl)piperidin-4-amine
CID 133337514
methyl 4-(2-fluoro-4-nitrophenyl)morpholine-2-carboxylate
CID 78926230
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine?
The IUPAC name of 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine (CID 176705419) is 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine?
The canonical SMILES for 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine is COC(OC)C1CCN(c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine?
The InChIKey is DXCAOZDHWRYUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-19-13(20-2)9-5-6-15(8-9)12-4-3-10(16(17)18)7-11(12)14/h3-4,7,9,13H,5-6,8H2,1-2H3.
What are the key properties of 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine?
3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine has a molecular weight of 284.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxymethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 176705419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).