methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate

C18H26N2O6 — CID 142666167

IUPACmethyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cc(OC(=O)C(C)(C)C)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C18H26N2O6/c1-11(2)15(16(21)25-6)19-10-12-9-13(7-8-14(12)20(23)24)26-17(22)18(3,4)5/h7-9,11,15,19H,10H2,1-6H3
InChIKeyZVLZJVTYADLHDT-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate

methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate (PubChem CID 142666167) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate
PubChem CID142666167
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Namemethyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cc(OC(=O)C(C)(C)C)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C18H26N2O6/c1-11(2)15(16(21)25-6)19-10-12-9-13(7-8-14(12)20(23)24)26-17(22)18(3,4)5/h7-9,11,15,19H,10H2,1-6H3
InChIKeyZVLZJVTYADLHDT-UHFFFAOYSA-N
XLogP2.83
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2,4-difluoro-5-nitrophenyl)methylamino]-3-methylbutanoate
CID 43776172
methyl (2S)-3-methyl-2-[(4-methyl-3-nitrophenyl)methylamino]butanoate
CID 43776089
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
N-[(2-nitro-5-propan-2-yloxyphenyl)methyl]methanesulfonamide
CID 169221163
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
CID 166335315
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanamide
CID 103913981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate (CID 142666167) is methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate is COC(=O)C(NCc1cc(OC(=O)C(C)(C)C)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate?
The InChIKey is ZVLZJVTYADLHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-11(2)15(16(21)25-6)19-10-12-9-13(7-8-14(12)20(23)24)26-17(22)18(3,4)5/h7-9,11,15,19H,10H2,1-6H3.
What are the key properties of methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate?
methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate has a molecular weight of 366.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate is sourced from PubChem (CID 142666167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).