(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate

C10H9FN2O4 — CID 165117552

IUPAC(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(F)C1
InChIInChI=1S/C10H9FN2O4/c11-7-5-12(6-7)10(14)17-9-3-1-8(2-4-9)13(15)16/h1-4,7H,5-6H2
InChIKeyFSSBKGKHMLUSQB-UHFFFAOYSA-N
MW240.19 g/mol
LogP1.75
Rot. Bonds2

About (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate

(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate (PubChem CID 165117552) has the molecular formula C10H9FN2O4 and a molecular weight of 240.19 g/mol. Its IUPAC name is (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
PubChem CID165117552
Molecular FormulaC10H9FN2O4
Molecular Weight240.19 g/mol
Exact Mass240.05
IUPAC Name(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(F)C1
InChIInChI=1S/C10H9FN2O4/c11-7-5-12(6-7)10(14)17-9-3-1-8(2-4-9)13(15)16/h1-4,7H,5-6H2
InChIKeyFSSBKGKHMLUSQB-UHFFFAOYSA-N
XLogP1.75
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.19
LogP ≤ 51.75
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-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
CID 175471409
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) (1R,12R)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene-14-carboxylate
CID 98209677
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
bis(4-nitrophenyl) cubane-1,4-dicarboxylate
CID 10670458
(4-nitrophenyl) 4-(2-methylpyrimidin-5-yl)piperidine-1-carboxylate
CID 177160396
(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
CID 67354450

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate (CID 165117552) is (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(F)C1.
What is the InChIKey of (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate?
The InChIKey is FSSBKGKHMLUSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O4/c11-7-5-12(6-7)10(14)17-9-3-1-8(2-4-9)13(15)16/h1-4,7H,5-6H2.
What are the key properties of (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate?
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate has a molecular weight of 240.19 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 165117552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).