[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C20H27N3O6 — CID 16959042

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIInChI=1S/C20H27N3O6/c1-14-9-15(2)12-22(11-14)19(24)13-29-20(25)17-10-16(23(26)27)3-4-18(17)21-5-7-28-8-6-21/h3-4,10,14-15H,5-9,11-13H2,1-2H3
InChIKeyRIGPKMPHSDKHRD-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.09
Rot. Bonds5

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959042) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959042
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIInChI=1S/C20H27N3O6/c1-14-9-15(2)12-22(11-14)19(24)13-29-20(25)17-10-16(23(26)27)3-4-18(17)21-5-7-28-8-6-21/h3-4,10,14-15H,5-9,11-13H2,1-2H3
InChIKeyRIGPKMPHSDKHRD-UHFFFAOYSA-N
XLogP2.09
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959042) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is RIGPKMPHSDKHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-14-9-15(2)12-22(11-14)19(24)13-29-20(25)17-10-16(23(26)27)3-4-18(17)21-5-7-28-8-6-21/h3-4,10,14-15H,5-9,11-13H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).