[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate

C19H20N2O6 — CID 8954579

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-13-3-5-15(6-4-13)11-20-19(23)14(2)27-18(22)12-26-17-9-7-16(8-10-17)21(24)25/h3-10,14H,11-12H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyFKZPELIWKHCFKT-AWEZNQCLSA-N
MW372.38 g/mol
LogP2.53
Rot. Bonds8

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 8954579) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
PubChem CID8954579
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O6/c1-13-3-5-15(6-4-13)11-20-19(23)14(2)27-18(22)12-26-17-9-7-16(8-10-17)21(24)25/h3-10,14H,11-12H2,1-2H3,(H,20,23)/t14-/m0/s1
InChIKeyFKZPELIWKHCFKT-AWEZNQCLSA-N
XLogP2.53
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885640
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839751
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954475
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598174
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 55422801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate (CID 8954579) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is FKZPELIWKHCFKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-13-3-5-15(6-4-13)11-20-19(23)14(2)27-18(22)12-26-17-9-7-16(8-10-17)21(24)25/h3-10,14H,11-12H2,1-2H3,(H,20,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 372.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 8954579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).