[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

C18H22N2O7 — CID 43028973

IUPAC[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H22N2O7/c1-3-12-6-4-5-7-19(12)17(21)11(2)27-18(22)13-8-15-16(26-10-25-15)9-14(13)20(23)24/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyKFYYBNKWDIWJTL-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.66
Rot. Bonds5

About [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate

[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 43028973) has the molecular formula C18H22N2O7 and a molecular weight of 378.38 g/mol. Its IUPAC name is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID43028973
Molecular FormulaC18H22N2O7
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCCC1CCCCN1C(=O)C(C)OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C18H22N2O7/c1-3-12-6-4-5-7-19(12)17(21)11(2)27-18(22)13-8-15-16(26-10-25-15)9-14(13)20(23)24/h8-9,11-12H,3-7,10H2,1-2H3
InChIKeyKFYYBNKWDIWJTL-UHFFFAOYSA-N
XLogP2.66
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.66
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

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151
[(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 39952628
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 11112110
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 55316250
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194060
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 55307988
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18092088
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 55473349
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734799

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 43028973) is [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is CCC1CCCCN1C(=O)C(C)OC(=O)c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is KFYYBNKWDIWJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O7/c1-3-12-6-4-5-7-19(12)17(21)11(2)27-18(22)13-8-15-16(26-10-25-15)9-14(13)20(23)24/h8-9,11-12H,3-7,10H2,1-2H3.
What are the key properties of [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 43028973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).