4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid

C14H18N2O5 — CID 63129673

IUPAC4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCNCC1
InChIInChI=1S/C14H18N2O5/c1-21-12-3-2-11(16(19)20)8-10(12)9-14(13(17)18)4-6-15-7-5-14/h2-3,8,15H,4-7,9H2,1H3,(H,17,18)
InChIKeyDHKMYWHMQKQQIO-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.60
Rot. Bonds5

About 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid

4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 63129673) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID63129673
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCNCC1
InChIInChI=1S/C14H18N2O5/c1-21-12-3-2-11(16(19)20)8-10(12)9-14(13(17)18)4-6-15-7-5-14/h2-3,8,15H,4-7,9H2,1H3,(H,17,18)
InChIKeyDHKMYWHMQKQQIO-UHFFFAOYSA-N
XLogP1.60
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
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-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140525
2-[(2-methoxy-5-nitrophenyl)methyl]thiolane-2-carboxylic acid
CID 83174589
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
2-methoxy-N-(4-methylpiperidin-4-yl)-4-nitrobenzamide
CID 114696408
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127
[3-[(2-methoxy-5-nitrophenyl)methyl]oxolan-3-yl]methanamine
CID 65393020
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid (CID 63129673) is 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid is COc1ccc([N+](=O)[O-])cc1CC1(C(=O)O)CCNCC1.
What is the InChIKey of 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is DHKMYWHMQKQQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-12-3-2-11(16(19)20)8-10(12)9-14(13(17)18)4-6-15-7-5-14/h2-3,8,15H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid?
4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-nitrophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63129673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).