methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate

C17H19N5O5 — CID 75457102

IUPACmethyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCN(C(=O)c3cccc(C)c3[N+](=O)[O-])C2)nn1
InChIInChI=1S/C17H19N5O5/c1-11-5-3-7-13(15(11)22(25)26)16(23)20-8-4-6-12(9-20)21-10-14(18-19-21)17(24)27-2/h3,5,7,10,12H,4,6,8-9H2,1-2H3
InChIKeyYTZIKOUORFROPA-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.76
Rot. Bonds4

About methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate

methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate (PubChem CID 75457102) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate
PubChem CID75457102
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Namemethyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCCN(C(=O)c3cccc(C)c3[N+](=O)[O-])C2)nn1
InChIInChI=1S/C17H19N5O5/c1-11-5-3-7-13(15(11)22(25)26)16(23)20-8-4-6-12(9-20)21-10-14(18-19-21)17(24)27-2/h3,5,7,10,12H,4,6,8-9H2,1-2H3
InChIKeyYTZIKOUORFROPA-UHFFFAOYSA-N
XLogP1.76
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[1-(3-methoxy-2-methylbenzoyl)piperidin-3-yl]triazole-4-carboxylic acid
CID 136552055
1-(3-methyl-2-nitrobenzoyl)-N-pyridin-2-ylpiperidine-3-carboxamide
CID 47049140
methyl (3S)-3-[(3-methyl-2-nitrobenzoyl)amino]piperidine-1-carboxylate
CID 95158874
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007330
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[1-[2-(7-ethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]triazole-4-carboxylate
CID 166214417
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate (CID 75457102) is methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCCN(C(=O)c3cccc(C)c3[N+](=O)[O-])C2)nn1.
What is the InChIKey of methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate?
The InChIKey is YTZIKOUORFROPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-11-5-3-7-13(15(11)22(25)26)16(23)20-8-4-6-12(9-20)21-10-14(18-19-21)17(24)27-2/h3,5,7,10,12H,4,6,8-9H2,1-2H3.
What are the key properties of methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate?
methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 75457102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).