[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate

C17H22N2O5 — CID 7504419

IUPAC[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O5/c1-11-5-4-6-12(2)18(11)16(20)13(3)24-17(21)14-7-9-15(10-8-14)19(22)23/h7-13H,4-6H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyQMCULSCYBJURFO-FRRDWIJNSA-N
MW334.37 g/mol
LogP2.93
Rot. Bonds4

About [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7504419) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7504419
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H22N2O5/c1-11-5-4-6-12(2)18(11)16(20)13(3)24-17(21)14-7-9-15(10-8-14)19(22)23/h7-13H,4-6H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyQMCULSCYBJURFO-FRRDWIJNSA-N
XLogP2.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257307
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 7448357
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808304
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 98291684
[(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416204
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7284220

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7504419) is [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is QMCULSCYBJURFO-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11-5-4-6-12(2)18(11)16(20)13(3)24-17(21)14-7-9-15(10-8-14)19(22)23/h7-13H,4-6H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 334.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7504419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).