[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

C20H27N3O6 — CID 7649687

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C20H27N3O6/c1-14-6-8-22(9-7-14)18-5-4-15(23(26)27)11-17(18)20(25)29-13-19(24)21-12-16-3-2-10-28-16/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyAUKGIANZBIQQHK-INIZCTEOSA-N
MW405.45 g/mol
LogP2.28
Rot. Bonds7

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 7649687) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID7649687
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC[C@@H]2CCCO2)CC1
InChIInChI=1S/C20H27N3O6/c1-14-6-8-22(9-7-14)18-5-4-15(23(26)27)11-17(18)20(25)29-13-19(24)21-12-16-3-2-10-28-16/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyAUKGIANZBIQQHK-INIZCTEOSA-N
XLogP2.28
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.28
H-Bond Donors ≤ 51
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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Related Compounds

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-chlorophenyl)sulfanyl-5-nitrobenzoate
CID 42966574
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
5-nitro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55524469
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405585
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844025
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 8604071
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 5-nitro-2-piperidin-1-ylbenzoate
CID 55321175
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8843927
[2-(hexylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844094

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (CID 7649687) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)NC[C@@H]2CCCO2)CC1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is AUKGIANZBIQQHK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-14-6-8-22(9-7-14)18-5-4-15(23(26)27)11-17(18)20(25)29-13-19(24)21-12-16-3-2-10-28-16/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 7649687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).