tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate

C13H17NO5 — CID 546506

IUPACtert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(16)7-5-9-4-6-10(15)8-11(9)14(17)18/h4,6,8,15H,5,7H2,1-3H3
InChIKeyYTEQFLMVDCIARG-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate

tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate (PubChem CID 546506) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
PubChem CID546506
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nametert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-13(2,3)19-12(16)7-5-9-4-6-10(15)8-11(9)14(17)18/h4,6,8,15H,5,7H2,1-3H3
InChIKeyYTEQFLMVDCIARG-UHFFFAOYSA-N
XLogP2.57
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 2-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
2-trimethylsilylethyl 5-hydroxy-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58979178
tert-butyl 4-(hydroxymethyl)-3-nitrobenzoate
CID 22672699
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
tert-butyl 3-[2-hydroxy-4-(methoxymethoxy)phenyl]propanoate
CID 139988184
tert-butyl 4-(3,4-dinitrophenyl)sulfanylbutanoate
CID 157238965
4-(2-hydroxyethoxymethyl)-3-nitrophenol
CID 67867571
4-[2-(4-hydroxy-2-nitrophenyl)propan-2-yl]-3-nitrophenol
CID 3092239
tert-butyl 3-(4-methoxy-3-nitrophenoxy)propanoate
CID 103201539
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
N-(4-hydroxy-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate?
The IUPAC name of tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate (CID 546506) is tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate is CC(C)(C)OC(=O)CCc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate?
The InChIKey is YTEQFLMVDCIARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)19-12(16)7-5-9-4-6-10(15)8-11(9)14(17)18/h4,6,8,15H,5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate?
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate has a molecular weight of 267.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate is sourced from PubChem (CID 546506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).