methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate

C13H18N2O6 — CID 83003318

IUPACmethyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
SMILESCOC(=O)C(CO)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H18N2O6/c1-8(2)21-12-6-9(4-5-11(12)15(18)19)14-10(7-16)13(17)20-3/h4-6,8,10,14,16H,7H2,1-3H3
InChIKeyHEBCWIFLUJKUTB-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.33
Rot. Bonds7

About methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate

methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate (PubChem CID 83003318) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
PubChem CID83003318
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Namemethyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate
SMILESCOC(=O)C(CO)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H18N2O6/c1-8(2)21-12-6-9(4-5-11(12)15(18)19)14-10(7-16)13(17)20-3/h4-6,8,10,14,16H,7H2,1-3H3
InChIKeyHEBCWIFLUJKUTB-UHFFFAOYSA-N
XLogP1.33
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
4-nitro-N-pent-1-yn-3-yl-3-propan-2-yloxyaniline
CID 106546212
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
methyl 2-(3-iodo-4-nitroanilino)-4-methylpentanoate
CID 106493211
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate?
The IUPAC name of methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate (CID 83003318) is methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate?
The canonical SMILES for methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate is COC(=O)C(CO)Nc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate?
The InChIKey is HEBCWIFLUJKUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-8(2)21-12-6-9(4-5-11(12)15(18)19)14-10(7-16)13(17)20-3/h4-6,8,10,14,16H,7H2,1-3H3.
What are the key properties of methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate?
methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate has a molecular weight of 298.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-(4-nitro-3-propan-2-yloxyanilino)propanoate is sourced from PubChem (CID 83003318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).