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

C14H19NO5 — CID 66339011

IUPACtert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
SMILESCc1cc(OC(C)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-9-8-11(6-7-12(9)15(17)18)19-10(2)13(16)20-14(3,4)5/h6-8,10H,1-5H3
InChIKeyVPZDIQLSGQDOQV-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.01
Rot. Bonds4

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

tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate (PubChem CID 66339011) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
PubChem CID66339011
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Nametert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
SMILESCc1cc(OC(C)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO5/c1-9-8-11(6-7-12(9)15(17)18)19-10(2)13(16)20-14(3,4)5/h6-8,10H,1-5H3
InChIKeyVPZDIQLSGQDOQV-UHFFFAOYSA-N
XLogP3.01
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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

3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide
CID 63574587
tert-butyl 2-(4-iodophenoxy)propanoate
CID 66338461
2-(3-methyl-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 24500733
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384234
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384202
4-amino-2-(3-methyl-4-nitrophenoxy)butanoic acid
CID 64694425
(2R)-N-(2-chlorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384201
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
(2S)-N-(2-cyanoethyl)-N-methyl-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384304
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(2S)-N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate?
The IUPAC name of tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate (CID 66339011) is tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate.
What is the SMILES notation for tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate?
The canonical SMILES for tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate is Cc1cc(OC(C)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate?
The InChIKey is VPZDIQLSGQDOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-8-11(6-7-12(9)15(17)18)19-10(2)13(16)20-14(3,4)5/h6-8,10H,1-5H3.
What are the key properties of tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate?
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate has a molecular weight of 281.31 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate is sourced from PubChem (CID 66339011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).