1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid

C18H27NO3 — CID 122124354

IUPAC1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C18H27NO3/c1-3-4-11-22-17-9-6-15(7-10-17)12-19-13-16(18(20)21)8-5-14(19)2/h6-7,9-10,14,16H,3-5,8,11-13H2,1-2H3,(H,20,21)
InChIKeyWEIJKTSAOSGVPK-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds7

About 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid

1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122124354) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122124354
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
SMILESCCCCOc1ccc(CN2CC(C(=O)O)CCC2C)cc1
InChIInChI=1S/C18H27NO3/c1-3-4-11-22-17-9-6-15(7-10-17)12-19-13-16(18(20)21)8-5-14(19)2/h6-7,9-10,14,16H,3-5,8,11-13H2,1-2H3,(H,20,21)
InChIKeyWEIJKTSAOSGVPK-UHFFFAOYSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
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-[(4-tert-butylphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084060
1-[(4-butoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641963
1-[(3,4-difluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084101
6-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122084119
(3R)-5-oxo-1-[(4-pentoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 9147382
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
1-[(3-bromo-4-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084066
4-(4-butoxyphenyl)cyclohexane-1-carboxylic acid
CID 56638920
1-[(2-chlorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084082
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
1-[(3-chloro-5-fluorophenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122084199
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597

Frequently Asked Questions

What is the IUPAC name of 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid (CID 122124354) is 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid is CCCCOc1ccc(CN2CC(C(=O)O)CCC2C)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is WEIJKTSAOSGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-4-11-22-17-9-6-15(7-10-17)12-19-13-16(18(20)21)8-5-14(19)2/h6-7,9-10,14,16H,3-5,8,11-13H2,1-2H3,(H,20,21).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid?
1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).