methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate

C21H22F2N2O4 — CID 122587636

IUPACmethyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CC(F)(c3ccc(F)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22F2N2O4/c1-3-14(11-20(26)29-2)15-4-9-18(19(10-15)25(27)28)24-12-21(23,13-24)16-5-7-17(22)8-6-16/h4-10,14H,3,11-13H2,1-2H3
InChIKeyNBVWYFZVRSTSOQ-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.48
Rot. Bonds7

About methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate

methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate (PubChem CID 122587636) has the molecular formula C21H22F2N2O4 and a molecular weight of 404.41 g/mol. Its IUPAC name is methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate
PubChem CID122587636
Molecular FormulaC21H22F2N2O4
Molecular Weight404.41 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate
SMILESCCC(CC(=O)OC)c1ccc(N2CC(F)(c3ccc(F)cc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22F2N2O4/c1-3-14(11-20(26)29-2)15-4-9-18(19(10-15)25(27)28)24-12-21(23,13-24)16-5-7-17(22)8-6-16/h4-10,14H,3,11-13H2,1-2H3
InChIKeyNBVWYFZVRSTSOQ-UHFFFAOYSA-N
XLogP4.48
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]pentanoate
CID 122586242
methyl 3-[4-[(2S)-2-(2-fluoropropan-2-yl)pyrrolidin-1-yl]-3-nitrophenyl]pentanoate
CID 122587326
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
3-[3-nitro-4-(4-phenylpiperidin-1-yl)phenyl]pentanoic acid
CID 151655307
methyl (3S)-3-[4-(2,6-dimethylhept-2-en-4-yl)-3-nitrophenyl]pentanoate
CID 146422395
methyl 4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171896037
tert-butyl (1S,4S)-5-[4-(1,4-dimethoxy-4-oxobutan-2-yl)-2-nitrophenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 140744553
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
[4-[3-(4-fluorophenyl)-3-hydroxyazetidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 133487492
3-ethyl-1-(4-fluoro-2-nitrophenyl)piperidine-3-carboxylic acid
CID 63136387
2-(4-butan-2-ylphenoxy)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]ethanone
CID 3369566

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate?
The IUPAC name of methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate (CID 122587636) is methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate.
What is the SMILES notation for methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate?
The canonical SMILES for methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate is CCC(CC(=O)OC)c1ccc(N2CC(F)(c3ccc(F)cc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate?
The InChIKey is NBVWYFZVRSTSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4/c1-3-14(11-20(26)29-2)15-4-9-18(19(10-15)25(27)28)24-12-21(23,13-24)16-5-7-17(22)8-6-16/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate?
methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate has a molecular weight of 404.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-fluoro-3-(4-fluorophenyl)azetidin-1-yl]-3-nitrophenyl]pentanoate is sourced from PubChem (CID 122587636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).