tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate

C14H19NO5 — CID 116659270

IUPACtert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
SMILESCc1cc([N+](=O)[O-])ccc1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-10-9-11(15(17)18)5-6-12(10)19-8-7-13(16)20-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyAHXIZXYDWQBVQV-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate

tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate (PubChem CID 116659270) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
PubChem CID116659270
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
SMILESCc1cc([N+](=O)[O-])ccc1OCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO5/c1-10-9-11(15(17)18)5-6-12(10)19-8-7-13(16)20-14(2,3)4/h5-6,9H,7-8H2,1-4H3
InChIKeyAHXIZXYDWQBVQV-UHFFFAOYSA-N
XLogP3.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
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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Related Compounds

tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
CID 140770783
CID 140770783
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate?
The IUPAC name of tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate (CID 116659270) is tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate?
The canonical SMILES for tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate is Cc1cc([N+](=O)[O-])ccc1OCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate?
The InChIKey is AHXIZXYDWQBVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-10-9-11(15(17)18)5-6-12(10)19-8-7-13(16)20-14(2,3)4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate?
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate has a molecular weight of 281.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate is sourced from PubChem (CID 116659270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).