3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid

C15H20N2O5 — CID 84755672

IUPAC3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
SMILESCc1ccc(OC2CCCN(CCC(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-11-4-5-12(9-14(11)17(20)21)22-13-3-2-7-16(10-13)8-6-15(18)19/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyZGWHFHWNXAJKMN-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.22
Rot. Bonds6

About 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid

3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid (PubChem CID 84755672) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
PubChem CID84755672
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid
SMILESCc1ccc(OC2CCCN(CCC(=O)O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-11-4-5-12(9-14(11)17(20)21)22-13-3-2-7-16(10-13)8-6-15(18)19/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,19)
InChIKeyZGWHFHWNXAJKMN-UHFFFAOYSA-N
XLogP2.22
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.22
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

3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
3-[3-(3,4-difluorophenoxy)piperidin-1-yl]propanoic acid
CID 84755669
3-[3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)piperidin-1-yl]propanoic acid
CID 84755666
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
3-[3-(2,4-dimethylphenoxy)piperidin-1-yl]propanoic acid
CID 84755635
3-[3-(2-fluoro-4-nitrophenoxy)piperidin-1-yl]propanoic acid
CID 84755657
3-[3-(2-methoxyphenoxy)piperidin-1-yl]propanoic acid
CID 84755639
3-[3-(2,6-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755674
3-[3-(2-propan-2-ylphenoxy)piperidin-1-yl]propanoic acid
CID 84755647
4-(4-methyl-3-nitrophenoxy)cyclohexane-1-carbohydrazide
CID 126751025
3-(4-methyl-3-nitrophenoxy)pyrrolidine
CID 62911830
4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
CID 154684587

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid (CID 84755672) is 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid is Cc1ccc(OC2CCCN(CCC(=O)O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid?
The InChIKey is ZGWHFHWNXAJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-11-4-5-12(9-14(11)17(20)21)22-13-3-2-7-16(10-13)8-6-15(18)19/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,18,19).
What are the key properties of 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid?
3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid has a molecular weight of 308.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methyl-3-nitrophenoxy)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 84755672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).