[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C24H28N2O5 — CID 7753851

IUPAC[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H28N2O5/c1-4-18-7-9-19(10-8-18)23(27)17(3)31-24(28)20-11-12-21(22(14-20)26(29)30)25-13-5-6-16(2)15-25/h7-12,14,16-17H,4-6,13,15H2,1-3H3/t16-,17+/m0/s1
InChIKeyQPWMEWVEIBNCDI-DLBZAZTESA-N
MW424.50 g/mol
LogP4.82
Rot. Bonds7

About [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7753851) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7753851
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESCCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H28N2O5/c1-4-18-7-9-19(10-8-18)23(27)17(3)31-24(28)20-11-12-21(22(14-20)26(29)30)25-13-5-6-16(2)15-25/h7-12,14,16-17H,4-6,13,15H2,1-3H3/t16-,17+/m0/s1
InChIKeyQPWMEWVEIBNCDI-DLBZAZTESA-N
XLogP4.82
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
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CID 8854499
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753854
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CID 7858059
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7753851) is [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is CCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(N3CCC[C@H](C)C3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is QPWMEWVEIBNCDI-DLBZAZTESA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-18-7-9-19(10-8-18)23(27)17(3)31-24(28)20-11-12-21(22(14-20)26(29)30)25-13-5-6-16(2)15-25/h7-12,14,16-17H,4-6,13,15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 424.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).