methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate

C17H22N4O6 — CID 100918244

IUPACmethyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O6/c1-26-16(22)13-2-3-14(15(12-13)21(24)25)18-4-6-19(7-5-18)17(23)20-8-10-27-11-9-20/h2-3,12H,4-11H2,1H3
InChIKeyGWYGDNYRWGJHGQ-UHFFFAOYSA-N
MW378.39 g/mol
LogP0.96
Rot. Bonds3

About methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate (PubChem CID 100918244) has the molecular formula C17H22N4O6 and a molecular weight of 378.39 g/mol. Its IUPAC name is methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
PubChem CID100918244
Molecular FormulaC17H22N4O6
Molecular Weight378.39 g/mol
Exact Mass378.15
IUPAC Namemethyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O6/c1-26-16(22)13-2-3-14(15(12-13)21(24)25)18-4-6-19(7-5-18)17(23)20-8-10-27-11-9-20/h2-3,12H,4-11H2,1H3
InChIKeyGWYGDNYRWGJHGQ-UHFFFAOYSA-N
XLogP0.96
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.96
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 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate (CID 100918244) is methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate?
The InChIKey is GWYGDNYRWGJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6/c1-26-16(22)13-2-3-14(15(12-13)21(24)25)18-4-6-19(7-5-18)17(23)20-8-10-27-11-9-20/h2-3,12H,4-11H2,1H3.
What are the key properties of methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate has a molecular weight of 378.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 100918244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).