4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid

C13H16N2O6 — CID 156749027

IUPAC4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
SMILESCOc1cc(OC2CCN(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-20-12-8-10(2-3-11(12)15(18)19)21-9-4-6-14(7-5-9)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyISLZIEHKWPFEFK-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.12
Rot. Bonds4

About 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid

4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid (PubChem CID 156749027) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
PubChem CID156749027
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid
SMILESCOc1cc(OC2CCN(C(=O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-20-12-8-10(2-3-11(12)15(18)19)21-9-4-6-14(7-5-9)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChIKeyISLZIEHKWPFEFK-UHFFFAOYSA-N
XLogP2.12
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.12
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 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic 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

1-[4-(3-methoxy-4-nitrophenoxy)piperidin-1-yl]-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 70645022
4-[4-(6-amino-2-pyridinyl)-3-methoxyphenoxy]piperidine-1-carboxylic acid
CID 66624899
3-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitrophenoxy)piperidin-1-yl]propan-1-one;methane
CID 161429343
4-naphthalen-2-yloxypiperidine-1-carboxylic acid
CID 18423340
4-[[1-(4-methoxyphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 57468346
4-(1-acetylpiperidin-4-yl)oxy-2-methoxybenzoyl chloride
CID 18914181
(4,5-dimethoxy-2-nitrophenyl)-(4-pyridin-3-yloxypiperidin-1-yl)methanone
CID 90566046
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(3-methoxy-4-nitrophenoxy)ethanone
CID 119622892
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid (CID 156749027) is 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid is COc1cc(OC2CCN(C(=O)O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid?
The InChIKey is ISLZIEHKWPFEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-20-12-8-10(2-3-11(12)15(18)19)21-9-4-6-14(7-5-9)13(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid?
4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-nitrophenoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 156749027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).