[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C18H17NO5 — CID 2630220

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H17NO5/c1-11-4-6-14(7-5-11)17(20)13(3)24-18(21)15-8-9-16(19(22)23)12(2)10-15/h4-10,13H,1-3H3/t13-/m0/s1
InChIKeyNJUVQZLPZQPXOZ-ZDUSSCGKSA-N
MW327.34 g/mol
LogP3.64
Rot. Bonds5

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 2630220) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID2630220
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C18H17NO5/c1-11-4-6-14(7-5-11)17(20)13(3)24-18(21)15-8-9-16(19(22)23)12(2)10-15/h4-10,13H,1-3H3/t13-/m0/s1
InChIKeyNJUVQZLPZQPXOZ-ZDUSSCGKSA-N
XLogP3.64
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.64
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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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7257290
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759501
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088
ethyl 2,4-dimethyl-5-[(2S)-2-(3-methyl-4-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7759709
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 6939227
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678500
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 2630220) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is NJUVQZLPZQPXOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-4-6-14(7-5-11)17(20)13(3)24-18(21)15-8-9-16(19(22)23)12(2)10-15/h4-10,13H,1-3H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 327.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 2630220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).