3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C12H18N4O7 — CID 175026389

IUPAC3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1ncc([N+](=O)[O-])c1OCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H18N4O7/c1-12(2,3)23-11(19)14-7(10(17)18)6-22-9-8(16(20)21)5-13-15(9)4/h5,7H,6H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyYDJYONYHSBORTE-UHFFFAOYSA-N
MW330.30 g/mol
LogP0.69
Rot. Bonds6

About 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 175026389) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID175026389
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC Name3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCn1ncc([N+](=O)[O-])c1OCC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H18N4O7/c1-12(2,3)23-11(19)14-7(10(17)18)6-22-9-8(16(20)21)5-13-15(9)4/h5,7H,6H2,1-4H3,(H,14,19)(H,17,18)
InChIKeyYDJYONYHSBORTE-UHFFFAOYSA-N
XLogP0.69
TPSA145.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
(2S)-3-(3,5-difluoro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118564277
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
(2S)-3-(3,5-difluoro-4-methyl-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90344842
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitroquinolin-6-yl)oxypropanoic acid
CID 162467591
4-(3-methyl-6-nitroimidazo[4,5-b]pyridin-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;sulfane
CID 166530120
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)propanoic acid
CID 155905064
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 175026389) is 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1ncc([N+](=O)[O-])c1OCC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YDJYONYHSBORTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O7/c1-12(2,3)23-11(19)14-7(10(17)18)6-22-9-8(16(20)21)5-13-15(9)4/h5,7H,6H2,1-4H3,(H,14,19)(H,17,18).
What are the key properties of 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 330.30 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-nitropyrazol-5-yl)oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 175026389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).