2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid

C13H16N2O6 — CID 10870180

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14-9-5-4-8(6-11(16)17)10(7-9)15(19)20/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNIDVJUQDFSSGCK-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.57
Rot. Bonds4

About 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid (PubChem CID 10870180) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
PubChem CID10870180
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14-9-5-4-8(6-11(16)17)10(7-9)15(19)20/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNIDVJUQDFSSGCK-UHFFFAOYSA-N
XLogP2.57
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
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

2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
CID 162531199
2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-nitrophenyl]acetic acid
CID 171885800
(3-nitro-4-propylphenyl)carbamic acid
CID 67247767
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
2-(5-acetamido-2-nitrophenyl)acetic acid
CID 86172139
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
(2R)-2-amino-N-(4-ethyl-3-nitrophenyl)-3,3-dimethylbutanamide
CID 103928945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid (CID 10870180) is 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid is CC(C)(C)OC(=O)Nc1ccc(CC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid?
The InChIKey is NIDVJUQDFSSGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-13(2,3)21-12(18)14-9-5-4-8(6-11(16)17)10(7-9)15(19)20/h4-5,7H,6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid is sourced from PubChem (CID 10870180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).