tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate

C14H22N4O5 — CID 175819580

IUPACtert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate
SMILESCn1cc([N+](=O)[O-])c(O[C@@H]2CN(C(=O)OC(C)(C)C)C2(C)C)n1
InChIInChI=1S/C14H22N4O5/c1-13(2,3)23-12(19)17-8-10(14(17,4)5)22-11-9(18(20)21)7-16(6)15-11/h7,10H,8H2,1-6H3/t10-/m1/s1
InChIKeyOTMRGAPQDYTKCM-SNVBAGLBSA-N
MW326.35 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate

tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate (PubChem CID 175819580) has the molecular formula C14H22N4O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate
PubChem CID175819580
Molecular FormulaC14H22N4O5
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Nametert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate
SMILESCn1cc([N+](=O)[O-])c(O[C@@H]2CN(C(=O)OC(C)(C)C)C2(C)C)n1
InChIInChI=1S/C14H22N4O5/c1-13(2,3)23-12(19)17-8-10(14(17,4)5)22-11-9(18(20)21)7-16(6)15-11/h7,10H,8H2,1-6H3/t10-/m1/s1
InChIKeyOTMRGAPQDYTKCM-SNVBAGLBSA-N
XLogP2.11
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidin-1-yl]ethanone
CID 166513154
tert-butyl 3-(4-amino-1-methylpyrazol-3-yl)oxyazetidine-1-carboxylate
CID 167237321
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane
CID 156803033
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
CID 123694667
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate (CID 175819580) is tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate is Cn1cc([N+](=O)[O-])c(O[C@@H]2CN(C(=O)OC(C)(C)C)C2(C)C)n1.
What is the InChIKey of tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate?
The InChIKey is OTMRGAPQDYTKCM-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22N4O5/c1-13(2,3)23-12(19)17-8-10(14(17,4)5)22-11-9(18(20)21)7-16(6)15-11/h7,10H,8H2,1-6H3/t10-/m1/s1.
What are the key properties of tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate?
tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2,2-dimethyl-3-(1-methyl-4-nitropyrazol-3-yl)oxyazetidine-1-carboxylate is sourced from PubChem (CID 175819580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).