(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate

C14H17N3O5 — CID 175471409

IUPAC(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(N2CCOCC2)C1
InChIInChI=1S/C14H17N3O5/c18-14(22-13-3-1-11(2-4-13)17(19)20)16-9-12(10-16)15-5-7-21-8-6-15/h1-4,12H,5-10H2
InChIKeyBYWLFRQTWWYPRS-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.11
Rot. Bonds3

About (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate

(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate (PubChem CID 175471409) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
PubChem CID175471409
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(N2CCOCC2)C1
InChIInChI=1S/C14H17N3O5/c18-14(22-13-3-1-11(2-4-13)17(19)20)16-9-12(10-16)15-5-7-21-8-6-15/h1-4,12H,5-10H2
InChIKeyBYWLFRQTWWYPRS-UHFFFAOYSA-N
XLogP1.11
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) morpholine-4-carboxylate
CID 735624
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
(4-nitrophenyl) 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 59047422
(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) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
CID 67354450
(4-nitrophenyl) (4aS,8aR)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridine-6-carboxylate
CID 158325102
(4-nitrophenyl) (2S)-oxirane-2-carboxylate
CID 134880834
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate (CID 175471409) is (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CC(N2CCOCC2)C1.
What is the InChIKey of (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate?
The InChIKey is BYWLFRQTWWYPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c18-14(22-13-3-1-11(2-4-13)17(19)20)16-9-12(10-16)15-5-7-21-8-6-15/h1-4,12H,5-10H2.
What are the key properties of (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate?
(4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-morpholin-4-ylazetidine-1-carboxylate is sourced from PubChem (CID 175471409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).