(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate

C16H22N2O6 — CID 166335315

IUPAC(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
SMILESCOc1ccc([N+](=O)[O-])c(COC(=O)[C@H](NC(C)=O)C(C)(C)C)c1
InChIInChI=1S/C16H22N2O6/c1-10(19)17-14(16(2,3)4)15(20)24-9-11-8-12(23-5)6-7-13(11)18(21)22/h6-8,14H,9H2,1-5H3,(H,17,19)/t14-/m0/s1
InChIKeyDBTCPFSSCGZFMB-AWEZNQCLSA-N
MW338.36 g/mol
LogP2.20
Rot. Bonds6

About (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate

(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate (PubChem CID 166335315) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
PubChem CID166335315
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
SMILESCOc1ccc([N+](=O)[O-])c(COC(=O)[C@H](NC(C)=O)C(C)(C)C)c1
InChIInChI=1S/C16H22N2O6/c1-10(19)17-14(16(2,3)4)15(20)24-9-11-8-12(23-5)6-7-13(11)18(21)22/h6-8,14H,9H2,1-5H3,(H,17,19)/t14-/m0/s1
InChIKeyDBTCPFSSCGZFMB-AWEZNQCLSA-N
XLogP2.20
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.20
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

(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
ethane;5-methoxy-2-nitrophenol
CID 143133372
methyl 2-[[5-(2,2-dimethylpropanoyloxy)-2-nitrophenyl]methylamino]-3-methylbutanoate
CID 142666167

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate?
The IUPAC name of (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate (CID 166335315) is (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate.
What is the SMILES notation for (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate?
The canonical SMILES for (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate is COc1ccc([N+](=O)[O-])c(COC(=O)[C@H](NC(C)=O)C(C)(C)C)c1.
What is the InChIKey of (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate?
The InChIKey is DBTCPFSSCGZFMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-10(19)17-14(16(2,3)4)15(20)24-9-11-8-12(23-5)6-7-13(11)18(21)22/h6-8,14H,9H2,1-5H3,(H,17,19)/t14-/m0/s1.
What are the key properties of (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate?
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate has a molecular weight of 338.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate is sourced from PubChem (CID 166335315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).