methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate

C17H15N3O7 — CID 90512154

IUPACmethyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)cc1
InChIInChI=1S/C17H15N3O7/c1-26-17(23)10-2-4-12(5-3-10)18-15(21)11-8-19(9-11)16(22)13-6-7-14(27-13)20(24)25/h2-7,11H,8-9H2,1H3,(H,18,21)
InChIKeyXSHNSUCATZVKIS-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.69
Rot. Bonds5

About methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate

methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate (PubChem CID 90512154) has the molecular formula C17H15N3O7 and a molecular weight of 373.32 g/mol. Its IUPAC name is methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
PubChem CID90512154
Molecular FormulaC17H15N3O7
Molecular Weight373.32 g/mol
Exact Mass373.09
IUPAC Namemethyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)cc1
InChIInChI=1S/C17H15N3O7/c1-26-17(23)10-2-4-12(5-3-10)18-15(21)11-8-19(9-11)16(22)13-6-7-14(27-13)20(24)25/h2-7,11H,8-9H2,1H3,(H,18,21)
InChIKeyXSHNSUCATZVKIS-UHFFFAOYSA-N
XLogP1.69
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-(5-nitrofuran-2-carbonyl)-N-pyridin-3-ylazetidine-3-carboxamide
CID 90512210
1-(5-nitrofuran-2-carbonyl)-N-phenylpiperidine-4-carboxamide
CID 33089265
1-(5-nitrofuran-2-carbonyl)-N-[2-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90512137
1-(5-nitrofuran-2-carbonyl)-N-(oxolan-2-ylmethyl)azetidine-3-carboxamide
CID 90512076
N,N-bis(2-methoxyethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511996
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
N-[2-(3-methoxyphenyl)ethyl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512234
N-(furan-2-ylmethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90512094
1-(5-nitrofuran-2-carbonyl)-N-(2-pyridin-4-ylethyl)azetidine-3-carboxamide
CID 90512311
N-[4-(furan-2-yl)-1,3-thiazol-2-yl]-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511972
1-acetyl-N-(4-nitrophenyl)azetidine-3-carboxamide
CID 90511424
(2-methylpiperidin-1-yl)-[1-(5-nitrofuran-2-carbonyl)azetidin-3-yl]methanone
CID 90512014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate (CID 90512154) is methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CN(C(=O)c3ccc([N+](=O)[O-])o3)C2)cc1.
What is the InChIKey of methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate?
The InChIKey is XSHNSUCATZVKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O7/c1-26-17(23)10-2-4-12(5-3-10)18-15(21)11-8-19(9-11)16(22)13-6-7-14(27-13)20(24)25/h2-7,11H,8-9H2,1H3,(H,18,21).
What are the key properties of methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate?
methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate has a molecular weight of 373.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(5-nitrofuran-2-carbonyl)azetidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 90512154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).