methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate

C17H21N3O6 — CID 71145373

IUPACmethyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCCOC3=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-25-16(21)12-3-4-14(15(11-12)20(23)24)18-8-5-13(6-9-18)19-7-2-10-26-17(19)22/h3-4,11,13H,2,5-10H2,1H3
InChIKeyGXEGOSWOQFNNIN-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.19
Rot. Bonds4

About methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate

methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate (PubChem CID 71145373) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
PubChem CID71145373
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Namemethyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(N3CCCOC3=O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O6/c1-25-16(21)12-3-4-14(15(11-12)20(23)24)18-8-5-13(6-9-18)19-7-2-10-26-17(19)22/h3-4,11,13H,2,5-10H2,1H3
InChIKeyGXEGOSWOQFNNIN-UHFFFAOYSA-N
XLogP2.19
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.19
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 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
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
3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one
CID 139271626
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 7376556
1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71144975

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate (CID 71145373) is methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(N3CCCOC3=O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
The InChIKey is GXEGOSWOQFNNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-25-16(21)12-3-4-14(15(11-12)20(23)24)18-8-5-13(6-9-18)19-7-2-10-26-17(19)22/h3-4,11,13H,2,5-10H2,1H3.
What are the key properties of methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate?
methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate has a molecular weight of 363.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 71145373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).