1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate

C15H19N3O6 — CID 175234203

IUPAC1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)Oc2cccnc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O6/c1-14(2,3)24-13(20)17-8-15(4,9-17)12(19)23-10-6-5-7-16-11(10)18(21)22/h5-7H,8-9H2,1-4H3
InChIKeyJECJTLVXZCWJIR-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.15
Rot. Bonds3

About 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate (PubChem CID 175234203) has the molecular formula C15H19N3O6 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate
PubChem CID175234203
Molecular FormulaC15H19N3O6
Molecular Weight337.33 g/mol
Exact Mass337.13
IUPAC Name1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(=O)Oc2cccnc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19N3O6/c1-14(2,3)24-13(20)17-8-15(4,9-17)12(19)23-10-6-5-7-16-11(10)18(21)22/h5-7H,8-9H2,1-4H3
InChIKeyJECJTLVXZCWJIR-UHFFFAOYSA-N
XLogP2.15
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.15
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

methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
(2-nitro-3-pyridinyl) N-methylcarbamate
CID 45116340
tert-butyl 4-(3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394499
(2-nitro-3-pyridinyl) N-chlorosulfonylcarbamate
CID 116799080
3-methoxy-2-nitropyridine
CID 556063
tert-butyl spiro[1,2-dihydropyrido[2,3-b][1,4]oxazine-3,3'-azetidine]-1'-carboxylate
CID 162341910
tert-butyl 3-(4-fluorophenoxy)-3-methylazetidine-1-carboxylate
CID 162385912
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 130314077
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[[(R)-(3-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97171452
tert-butyl 3-hydroxy-3-[2-(3-methyl-2-pyridinyl)ethynyl]azetidine-1-carboxylate
CID 90352807
N-cyclopropyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 3578333

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate (CID 175234203) is 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CC(C)(C(=O)Oc2cccnc2[N+](=O)[O-])C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate?
The InChIKey is JECJTLVXZCWJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O6/c1-14(2,3)24-13(20)17-8-15(4,9-17)12(19)23-10-6-5-7-16-11(10)18(21)22/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(2-nitro-3-pyridinyl) 3-methylazetidine-1,3-dicarboxylate is sourced from PubChem (CID 175234203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).