[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C19H25N3O6 — CID 16959024

IUPAC[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C19H25N3O6/c1-14-4-2-3-7-21(14)18(23)13-28-19(24)16-12-15(22(25)26)5-6-17(16)20-8-10-27-11-9-20/h5-6,12,14H,2-4,7-11,13H2,1H3
InChIKeySWBMQIVVWFJGFN-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.99
Rot. Bonds5

About [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16959024) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16959024
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESCC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C19H25N3O6/c1-14-4-2-3-7-21(14)18(23)13-28-19(24)16-12-15(22(25)26)5-6-17(16)20-8-10-27-11-9-20/h5-6,12,14H,2-4,7-11,13H2,1H3
InChIKeySWBMQIVVWFJGFN-UHFFFAOYSA-N
XLogP1.99
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.99
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-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16959024) is [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is CC1CCCCN1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is SWBMQIVVWFJGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-14-4-2-3-7-21(14)18(23)13-28-19(24)16-12-15(22(25)26)5-6-17(16)20-8-10-27-11-9-20/h5-6,12,14H,2-4,7-11,13H2,1H3.
What are the key properties of [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 391.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16959024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).