1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid

C17H25NO3 — CID 4544564

IUPAC1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCOc1cccc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H25NO3/c1-2-3-11-21-16-6-4-5-14(12-16)13-18-9-7-15(8-10-18)17(19)20/h4-6,12,15H,2-3,7-11,13H2,1H3,(H,19,20)
InChIKeyGSLIDPQUGOHAOX-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds7

About 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4544564) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4544564
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCCCOc1cccc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H25NO3/c1-2-3-11-21-16-6-4-5-14(12-16)13-18-9-7-15(8-10-18)17(19)20/h4-6,12,15H,2-3,7-11,13H2,1H3,(H,19,20)
InChIKeyGSLIDPQUGOHAOX-UHFFFAOYSA-N
XLogP3.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907001
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361887
1-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 66852965
N-(1-benzylpiperidin-4-yl)-3-butoxybenzamide
CID 17176524
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443
2-[ethyl-[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043103
1-[(3-ethoxyphenyl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 43918618
1-[(3-ethoxyphenyl)methyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 43923975
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4544564) is 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid is CCCCOc1cccc(CN2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GSLIDPQUGOHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-11-21-16-6-4-5-14(12-16)13-18-9-7-15(8-10-18)17(19)20/h4-6,12,15H,2-3,7-11,13H2,1H3,(H,19,20).
What are the key properties of 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4544564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).