methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate

C18H19ClN4O5 — CID 133474967

IUPACmethyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(c3noc(C4CC4)n3)CC2)cc1Cl
InChIInChI=1S/C18H19ClN4O5/c1-27-18(24)12-8-15(23(25)26)14(9-13(12)19)22-6-4-10(5-7-22)16-20-17(28-21-16)11-2-3-11/h8-11H,2-7H2,1H3
InChIKeyPIOGNSXTQXUUEF-UHFFFAOYSA-N
MW406.83 g/mol
LogP3.68
Rot. Bonds5

About methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate

methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate (PubChem CID 133474967) has the molecular formula C18H19ClN4O5 and a molecular weight of 406.83 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
PubChem CID133474967
Molecular FormulaC18H19ClN4O5
Molecular Weight406.83 g/mol
Exact Mass406.10
IUPAC Namemethyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(c3noc(C4CC4)n3)CC2)cc1Cl
InChIInChI=1S/C18H19ClN4O5/c1-27-18(24)12-8-15(23(25)26)14(9-13(12)19)22-6-4-10(5-7-22)16-20-17(28-21-16)11-2-3-11/h8-11H,2-7H2,1H3
InChIKeyPIOGNSXTQXUUEF-UHFFFAOYSA-N
XLogP3.68
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 53.68
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

methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
5-cyclopropyl-3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-1,2,4-oxadiazole
CID 133475093
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 90564595
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-4-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5-nitrobenzoate
CID 133388571
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate (CID 133474967) is methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCC(c3noc(C4CC4)n3)CC2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate?
The InChIKey is PIOGNSXTQXUUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5/c1-27-18(24)12-8-15(23(25)26)14(9-13(12)19)22-6-4-10(5-7-22)16-20-17(28-21-16)11-2-3-11/h8-11H,2-7H2,1H3.
What are the key properties of methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate?
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate has a molecular weight of 406.83 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 133474967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).