tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate

C17H24N2O6 — CID 176900217

IUPACtert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate
SMILESCOC(O)Cc1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(21)18-9-13(10-18)11-5-6-12(8-15(20)24-4)14(7-11)19(22)23/h5-7,13,15,20H,8-10H2,1-4H3
InChIKeyHXKSABLMVUOONW-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.44
Rot. Bonds5

About tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate

tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate (PubChem CID 176900217) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate
PubChem CID176900217
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate
SMILESCOC(O)Cc1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O6/c1-17(2,3)25-16(21)18-9-13(10-18)11-5-6-12(8-15(20)24-4)14(7-11)19(22)23/h5-7,13,15,20H,8-10H2,1-4H3
InChIKeyHXKSABLMVUOONW-UHFFFAOYSA-N
XLogP2.44
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102050218
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
CID 171408597
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate (CID 176900217) is tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate is COC(O)Cc1ccc(C2CN(C(=O)OC(C)(C)C)C2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate?
The InChIKey is HXKSABLMVUOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-17(2,3)25-16(21)18-9-13(10-18)11-5-6-12(8-15(20)24-4)14(7-11)19(22)23/h5-7,13,15,20H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(2-hydroxy-2-methoxyethyl)-3-nitrophenyl]azetidine-1-carboxylate is sourced from PubChem (CID 176900217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).