[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate

C20H19N3O7 — CID 10621651

IUPAC[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
SMILESO=C(OCC1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c24-19(14-5-3-8-16(11-14)22(26)27)21-10-2-1-7-18(21)13-30-20(25)15-6-4-9-17(12-15)23(28)29/h3-6,8-9,11-12,18H,1-2,7,10,13H2
InChIKeyBMBANFFNUBEHJG-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.35
Rot. Bonds6

About [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate

[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate (PubChem CID 10621651) has the molecular formula C20H19N3O7 and a molecular weight of 413.39 g/mol. Its IUPAC name is [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate.

Molecular Properties

Compound Name[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
PubChem CID10621651
Molecular FormulaC20H19N3O7
Molecular Weight413.39 g/mol
Exact Mass413.12
IUPAC Name[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
SMILESO=C(OCC1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O7/c24-19(14-5-3-8-16(11-14)22(26)27)21-10-2-1-7-18(21)13-30-20(25)15-6-4-9-17(12-15)23(28)29/h3-6,8-9,11-12,18H,1-2,7,10,13H2
InChIKeyBMBANFFNUBEHJG-UHFFFAOYSA-N
XLogP3.35
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.35
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

2-[1-(3-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370259
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 81484224
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 96517884
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
2-piperidin-1-ylethyl 3-nitrobenzoate
CID 790139
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 86951452
ethyl (3R)-1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 7037159
(3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608457
N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
CID 886391
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate?
The IUPAC name of [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate (CID 10621651) is [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate.
What is the SMILES notation for [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate?
The canonical SMILES for [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate is O=C(OCC1CCCCN1C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate?
The InChIKey is BMBANFFNUBEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7/c24-19(14-5-3-8-16(11-14)22(26)27)21-10-2-1-7-18(21)13-30-20(25)15-6-4-9-17(12-15)23(28)29/h3-6,8-9,11-12,18H,1-2,7,10,13H2.
What are the key properties of [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate?
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate has a molecular weight of 413.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate is sourced from PubChem (CID 10621651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).