methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate

C14H16N2O5 — CID 68686344

IUPACmethyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCN1C(=O)c1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H16N2O5/c1-8-6-10(7-9(2)12(8)16(19)20)13(17)15-5-4-11(15)14(18)21-3/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyHOFKWCUVYKQGAX-LLVKDONJSA-N
MW292.29 g/mol
LogP1.60
Rot. Bonds3

About methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate

methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate (PubChem CID 68686344) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
PubChem CID68686344
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namemethyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCN1C(=O)c1cc(C)c([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H16N2O5/c1-8-6-10(7-9(2)12(8)16(19)20)13(17)15-5-4-11(15)14(18)21-3/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1
InChIKeyHOFKWCUVYKQGAX-LLVKDONJSA-N
XLogP1.60
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R)-1-(3-methoxy-4-methylbenzoyl)azetidine-2-carboxylate
CID 68682554
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
methyl (2R)-1-(4-hydroxy-3-methylbenzoyl)piperidine-2-carboxylate
CID 103957429
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
methyl 1-(3,4-dimethoxy-5-prop-1-ynylbenzoyl)azetidine-2-carboxylate
CID 68685300
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
dimethyl (2S,4S)-1-(4-fluoro-3-methylbenzoyl)piperidine-2,4-dicarboxylate
CID 129471513

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate (CID 68686344) is methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate is COC(=O)[C@H]1CCN1C(=O)c1cc(C)c([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate?
The InChIKey is HOFKWCUVYKQGAX-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-6-10(7-9(2)12(8)16(19)20)13(17)15-5-4-11(15)14(18)21-3/h6-7,11H,4-5H2,1-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate?
methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate is sourced from PubChem (CID 68686344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).