2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid

C15H18N2O6 — CID 119177958

IUPAC2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H18N2O6/c18-14(16-6-4-11(5-7-16)8-15(19)20)10-23-13-3-1-2-12(9-13)17(21)22/h1-3,9,11H,4-8,10H2,(H,19,20)
InChIKeyJOOMSEHMMCAQDV-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.69
Rot. Bonds6

About 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid

2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid (PubChem CID 119177958) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
PubChem CID119177958
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H18N2O6/c18-14(16-6-4-11(5-7-16)8-15(19)20)10-23-13-3-1-2-12(9-13)17(21)22/h1-3,9,11H,4-8,10H2,(H,19,20)
InChIKeyJOOMSEHMMCAQDV-UHFFFAOYSA-N
XLogP1.69
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.69
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'}

Analyze 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-[1-(2-naphthalen-2-yloxyacetyl)piperidin-4-yl]acetic acid
CID 119178087
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888
1-[4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 51937724
1-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 99807755
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 35702782
2-[1-[2-[3-(furan-2-carbonylamino)phenoxy]acetyl]piperidin-4-yl]acetic acid
CID 119178015

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid (CID 119177958) is 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)COc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid?
The InChIKey is JOOMSEHMMCAQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-14(16-6-4-11(5-7-16)8-15(19)20)10-23-13-3-1-2-12(9-13)17(21)22/h1-3,9,11H,4-8,10H2,(H,19,20).
What are the key properties of 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119177958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).