tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid

C15H22N2O7 — CID 144684493

IUPACtert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
SMILESCC(C)(C)OC(N)=O.Cc1ccc([N+](=O)[O-])c(OCCC(=O)O)c1
InChIInChI=1S/C10H11NO5.C5H11NO2/c1-7-2-3-8(11(14)15)9(6-7)16-5-4-10(12)13;1-5(2,3)8-4(6)7/h2-3,6H,4-5H2,1H3,(H,12,13);1-3H3,(H2,6,7)
InChIKeyHDIIMGFYKACOAS-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid

tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid (PubChem CID 144684493) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid.

Molecular Properties

Compound Nametert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
PubChem CID144684493
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Nametert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
SMILESCC(C)(C)OC(N)=O.Cc1ccc([N+](=O)[O-])c(OCCC(=O)O)c1
InChIInChI=1S/C10H11NO5.C5H11NO2/c1-7-2-3-8(11(14)15)9(6-7)16-5-4-10(12)13;1-5(2,3)8-4(6)7/h2-3,6H,4-5H2,1H3,(H,12,13);1-3H3,(H2,6,7)
InChIKeyHDIIMGFYKACOAS-UHFFFAOYSA-N
XLogP2.64
TPSA141.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

2-(5-methyl-2-nitrophenoxy)ethyl acetate
CID 10082949
3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473
4-(5-methyl-2-nitrophenoxy)pentanoic acid
CID 62214693
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
2-[1-[(5-methyl-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65495933

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid?
The IUPAC name of tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid (CID 144684493) is tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid.
What is the SMILES notation for tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid?
The canonical SMILES for tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid is CC(C)(C)OC(N)=O.Cc1ccc([N+](=O)[O-])c(OCCC(=O)O)c1.
What is the InChIKey of tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid?
The InChIKey is HDIIMGFYKACOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5.C5H11NO2/c1-7-2-3-8(11(14)15)9(6-7)16-5-4-10(12)13;1-5(2,3)8-4(6)7/h2-3,6H,4-5H2,1H3,(H,12,13);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid?
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid is sourced from PubChem (CID 144684493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).