1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

C14H19ClN2O5 — CID 119906663

IUPAC1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-21-13-3-2-10(8-12(13)16(19)20)9-15-6-4-11(5-7-15)14(17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,17,18);1H
InChIKeyWJDGLUQWVBRJHD-UHFFFAOYSA-N
MW330.77 g/mol
LogP2.32
Rot. Bonds5

About 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride

1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119906663) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119906663
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCOc1ccc(CN2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H18N2O5.ClH/c1-21-13-3-2-10(8-12(13)16(19)20)9-15-6-4-11(5-7-15)14(17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,17,18);1H
InChIKeyWJDGLUQWVBRJHD-UHFFFAOYSA-N
XLogP2.32
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.32
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

N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-phenylmethanol
CID 87013412
N-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[(6,7-dimethoxynaphthalen-2-yl)methyl]piperidine-4-carboxylic acid
CID 166293062
4-[(4-methoxy-3-nitrophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509874
1-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methyl]piperidine-4-carboxylic acid
CID 122035703
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
5-[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]-3-methyl-1,2,4-oxadiazole
CID 86829479
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904561
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride (CID 119906663) is 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is COc1ccc(CN2CCC(C(=O)O)CC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is WJDGLUQWVBRJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5.ClH/c1-21-13-3-2-10(8-12(13)16(19)20)9-15-6-4-11(5-7-15)14(17)18;/h2-3,8,11H,4-7,9H2,1H3,(H,17,18);1H.
What are the key properties of 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 330.77 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-3-nitrophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119906663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).