[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate

C19H20N2O5 — CID 7864378

IUPAC[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H20N2O5/c1-3-16(14-10-8-13(2)9-11-14)20-18(22)12-26-19(23)15-6-4-5-7-17(15)21(24)25/h4-11,16H,3,12H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyXPEHDNAIHQQJGN-MRXNPFEDSA-N
MW356.38 g/mol
LogP3.33
Rot. Bonds7

About [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 7864378) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID7864378
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC[C@@H](NC(=O)COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C)cc1
InChIInChI=1S/C19H20N2O5/c1-3-16(14-10-8-13(2)9-11-14)20-18(22)12-26-19(23)15-6-4-5-7-17(15)21(24)25/h4-11,16H,3,12H2,1-2H3,(H,20,22)/t16-/m1/s1
InChIKeyXPEHDNAIHQQJGN-MRXNPFEDSA-N
XLogP3.33
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
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

[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8603990
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7764877
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838158
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 7795470
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 7464180
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564315
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7697847
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7671273
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7781004
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009329

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate (CID 7864378) is [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate is CC[C@@H](NC(=O)COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C)cc1.
What is the InChIKey of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is XPEHDNAIHQQJGN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-16(14-10-8-13(2)9-11-14)20-18(22)12-26-19(23)15-6-4-5-7-17(15)21(24)25/h4-11,16H,3,12H2,1-2H3,(H,20,22)/t16-/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 7864378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).