butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate

C18H22N2O6 — CID 170431357

IUPACbutyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCCCOC(=O)N1C2CC(OC(=O)c3ccc([N+](=O)[O-])cc3)CC1C2
InChIInChI=1S/C18H22N2O6/c1-2-3-8-25-18(22)19-14-9-15(19)11-16(10-14)26-17(21)12-4-6-13(7-5-12)20(23)24/h4-7,14-16H,2-3,8-11H2,1H3
InChIKeyALPYCIZMVYXWGX-UHFFFAOYSA-N
MW362.38 g/mol
LogP3.29
Rot. Bonds6

About butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate

butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 170431357) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Namebutyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID170431357
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namebutyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
SMILESCCCCOC(=O)N1C2CC(OC(=O)c3ccc([N+](=O)[O-])cc3)CC1C2
InChIInChI=1S/C18H22N2O6/c1-2-3-8-25-18(22)19-14-9-15(19)11-16(10-14)26-17(21)12-4-6-13(7-5-12)20(23)24/h4-7,14-16H,2-3,8-11H2,1H3
InChIKeyALPYCIZMVYXWGX-UHFFFAOYSA-N
XLogP3.29
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
2-butoxyethyl 4-nitrobenzoate
CID 3018330
[3-(4-bromo-5-methyltriazol-1-yl)cyclobutyl] 4-nitrobenzoate
CID 169267447
(3-ethoxycarbonyl-4-ethylcyclopentyl) 4-nitrobenzoate
CID 58557205
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
[[amino-(4-nitrophenyl)methylidene]amino] 4-butoxybenzoate
CID 2977421
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
decyl (4-nitrophenyl) carbonate
CID 139808256
3-methyl-5-(4-nitrobenzoyl)oxypiperidine-1-carboxylic acid
CID 166758812

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 170431357) is butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate is CCCCOC(=O)N1C2CC(OC(=O)c3ccc([N+](=O)[O-])cc3)CC1C2.
What is the InChIKey of butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is ALPYCIZMVYXWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-2-3-8-25-18(22)19-14-9-15(19)11-16(10-14)26-17(21)12-4-6-13(7-5-12)20(23)24/h4-7,14-16H,2-3,8-11H2,1H3.
What are the key properties of butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate?
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 170431357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).