morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate

C16H22N2O6 — CID 150726508

IUPACmorpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate
SMILESCOc1cc(C(C)(C)C)cc([N+](=O)[O-])c1C(=O)ON1CCOCC1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)11-9-12(18(20)21)14(13(10-11)22-4)15(19)24-17-5-7-23-8-6-17/h9-10H,5-8H2,1-4H3
InChIKeyJQXZRQGBWTVHPK-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.30
Rot. Bonds4

About morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate

morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate (PubChem CID 150726508) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate.

Molecular Properties

Compound Namemorpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate
PubChem CID150726508
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Namemorpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate
SMILESCOc1cc(C(C)(C)C)cc([N+](=O)[O-])c1C(=O)ON1CCOCC1
InChIInChI=1S/C16H22N2O6/c1-16(2,3)11-9-12(18(20)21)14(13(10-11)22-4)15(19)24-17-5-7-23-8-6-17/h9-10H,5-8H2,1-4H3
InChIKeyJQXZRQGBWTVHPK-UHFFFAOYSA-N
XLogP2.30
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.30
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

(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
2-(4-tert-butyl-2-nitrophenoxy)-1-morpholin-4-ylethanone
CID 57292963
methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 122417734
N-(3-methoxy-4-nitrophenyl)morpholin-4-amine
CID 83026270
2-(3,4-dimethoxy-5-nitrophenyl)propan-2-ol
CID 116987734
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
3,6-dimethoxy-N-(morpholin-4-ylmethyl)-2-nitrobenzamide
CID 11759169
(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
CID 20513321
5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
CID 57419061

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate?
The IUPAC name of morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate (CID 150726508) is morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate.
What is the SMILES notation for morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate?
The canonical SMILES for morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate is COc1cc(C(C)(C)C)cc([N+](=O)[O-])c1C(=O)ON1CCOCC1.
What is the InChIKey of morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate?
The InChIKey is JQXZRQGBWTVHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-16(2,3)11-9-12(18(20)21)14(13(10-11)22-4)15(19)24-17-5-7-23-8-6-17/h9-10H,5-8H2,1-4H3.
What are the key properties of morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate?
morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate has a molecular weight of 338.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl 4-tert-butyl-2-methoxy-6-nitrobenzoate is sourced from PubChem (CID 150726508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).