methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate

C18H20N2O4 — CID 99785653

IUPACmethyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate
SMILESCOC(=O)[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1c(C)cccc1C
InChIInChI=1S/C18H20N2O4/c1-12-5-4-6-13(2)16(12)17(18(21)24-3)19-11-14-7-9-15(10-8-14)20(22)23/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1
InChIKeyNAFYQDWJNAQHEI-KRWDZBQOSA-N
MW328.37 g/mol
LogP3.22
Rot. Bonds6

About methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate

methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate (PubChem CID 99785653) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate
PubChem CID99785653
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate
SMILESCOC(=O)[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1c(C)cccc1C
InChIInChI=1S/C18H20N2O4/c1-12-5-4-6-13(2)16(12)17(18(21)24-3)19-11-14-7-9-15(10-8-14)20(22)23/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1
InChIKeyNAFYQDWJNAQHEI-KRWDZBQOSA-N
XLogP3.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate?
The IUPAC name of methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate (CID 99785653) is methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate?
The canonical SMILES for methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate is COC(=O)[C@@H](NCc1ccc([N+](=O)[O-])cc1)c1c(C)cccc1C.
What is the InChIKey of methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate?
The InChIKey is NAFYQDWJNAQHEI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-12-5-4-6-13(2)16(12)17(18(21)24-3)19-11-14-7-9-15(10-8-14)20(22)23/h4-10,17,19H,11H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate?
methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate has a molecular weight of 328.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,6-dimethylphenyl)-2-[(4-nitrophenyl)methylamino]acetate is sourced from PubChem (CID 99785653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).