(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

C13H15FN2O4 — CID 64570122

IUPAC(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15FN2O4/c1-20-8-9-4-5-15(7-9)13(17)10-2-3-11(14)12(6-10)16(18)19/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyXBXKAVPDRIORSR-UHFFFAOYSA-N
MW282.27 g/mol
LogP1.84
Rot. Bonds4

About (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone

(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 64570122) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID64570122
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOCC1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H15FN2O4/c1-20-8-9-4-5-15(7-9)13(17)10-2-3-11(14)12(6-10)16(18)19/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyXBXKAVPDRIORSR-UHFFFAOYSA-N
XLogP1.84
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
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

(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
(4-hydrazinyl-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64581775
[3-(dimethylamino)pyrrolidin-1-yl]-(4-fluoro-3-nitrophenyl)methanone
CID 63165483
2-fluoro-5-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64723144
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 62062492
(2-fluoro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64570308
[3-(2-bromoethyl)pyrrolidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 114801411
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
[3-(hydroxymethyl)pyrrolidin-1-yl]-[3-(methylamino)-4-nitrophenyl]methanone
CID 115967011
(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 64570122) is (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is COCC1CCN(C(=O)c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XBXKAVPDRIORSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-20-8-9-4-5-15(7-9)13(17)10-2-3-11(14)12(6-10)16(18)19/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone?
(4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 282.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-nitrophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 64570122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).