tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate

C13H20N4O5 — CID 170647755

IUPACtert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1OCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(18)16-6-9(7-16)8-21-11-10(17(19)20)5-14-15(11)4/h5,9H,6-8H2,1-4H3
InChIKeyKPPPVCKDLJSWCW-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.57
Rot. Bonds4

About tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate (PubChem CID 170647755) has the molecular formula C13H20N4O5 and a molecular weight of 312.33 g/mol. Its IUPAC name is tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
PubChem CID170647755
Molecular FormulaC13H20N4O5
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Nametert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1OCC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H20N4O5/c1-13(2,3)22-12(18)16-6-9(7-16)8-21-11-10(17(19)20)5-14-15(11)4/h5,9H,6-8H2,1-4H3
InChIKeyKPPPVCKDLJSWCW-UHFFFAOYSA-N
XLogP1.57
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.57
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

tert-butyl 4-[2-(1-methyl-4-nitropyrazol-5-yl)oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 152548176
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl 4-[(4-amino-1-methylpyrazol-5-yl)oxymethyl]piperidine-1-carboxylate
CID 58464811
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175026389
tert-butyl (3R)-3-[(3-nitro-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171290
tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
CID 86680013
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate (CID 170647755) is tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate is Cn1ncc([N+](=O)[O-])c1OCC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate?
The InChIKey is KPPPVCKDLJSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O5/c1-13(2,3)22-12(18)16-6-9(7-16)8-21-11-10(17(19)20)5-14-15(11)4/h5,9H,6-8H2,1-4H3.
What are the key properties of tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 170647755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).