tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate

C16H21N3O6 — CID 178092530

IUPACtert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(OC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(21)18-8-11(9-18)24-13-7-10(14(20)17-4)5-6-12(13)19(22)23/h5-7,11H,8-9H2,1-4H3,(H,17,20)
InChIKeyVPRKNPANQHADDF-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate

tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate (PubChem CID 178092530) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
PubChem CID178092530
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nametert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(OC2CN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H21N3O6/c1-16(2,3)25-15(21)18-8-11(9-18)24-13-7-10(14(20)17-4)5-6-12(13)19(22)23/h5-7,11H,8-9H2,1-4H3,(H,17,20)
InChIKeyVPRKNPANQHADDF-UHFFFAOYSA-N
XLogP1.95
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
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

N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
tert-butyl 4-(3-methoxy-4-nitrobenzoyl)piperazine-1-carboxylate
CID 86725397
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
3-(2-amino-2-methylpropoxy)-N-methyl-4-nitrobenzamide
CID 82989302
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate
CID 157300525
4-(azetidin-3-yloxy)-N-methyl-3-nitrobenzamide
CID 82999612
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
3-(azetidin-3-yloxy)-N-ethyl-4-nitrobenzamide
CID 82988752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate (CID 178092530) is tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate is CNC(=O)c1ccc([N+](=O)[O-])c(OC2CN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate?
The InChIKey is VPRKNPANQHADDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-16(2,3)25-15(21)18-8-11(9-18)24-13-7-10(14(20)17-4)5-6-12(13)19(22)23/h5-7,11H,8-9H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate?
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate is sourced from PubChem (CID 178092530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).