tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate

C14H19NO6 — CID 103201539

IUPACtert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(16)7-8-20-10-5-6-12(19-4)11(9-10)15(17)18/h5-6,9H,7-8H2,1-4H3
InChIKeyGMADFHHTGKQPJX-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate

tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate (PubChem CID 103201539) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
PubChem CID103201539
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nametert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO6/c1-14(2,3)21-13(16)7-8-20-10-5-6-12(19-4)11(9-10)15(17)18/h5-6,9H,7-8H2,1-4H3
InChIKeyGMADFHHTGKQPJX-UHFFFAOYSA-N
XLogP2.71
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
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

tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
4-[2-(2-chloroethoxy)ethoxy]-1-methoxy-2-nitrobenzene
CID 103201593
N,N-diethyl-2-(4-methoxy-3-nitrophenoxy)ethanamine
CID 59427849
4-(3,3-diethoxypropoxy)-1-methoxy-2-nitrobenzene
CID 103201867
2-amino-3-(4-methoxy-3-nitrophenoxy)propanamide
CID 103201521
4-(4-methoxy-3-nitrophenoxy)butane-1-sulfonyl chloride
CID 103202297
tert-butyl 3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanoate
CID 107742324
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
4-[2-methoxy-5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]butanoic acid
CID 168842386
3-(4-chlorophenoxy)-N-(4-methoxy-3-nitrophenyl)propanamide
CID 108790150
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate?
The IUPAC name of tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate (CID 103201539) is tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate is COc1ccc(OCCC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate?
The InChIKey is GMADFHHTGKQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-14(2,3)21-13(16)7-8-20-10-5-6-12(19-4)11(9-10)15(17)18/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate?
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate has a molecular weight of 297.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate is sourced from PubChem (CID 103201539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).