2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid

C17H25NO3 — CID 104599147

IUPAC2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCCOc1ccc(CN2CCCCC2(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-3-12-21-15-8-6-14(7-9-15)13-18-11-5-4-10-17(18,2)16(19)20/h6-9H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyYOYNFJJDDUAPPZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.30
Rot. Bonds6

About 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid

2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 104599147) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID104599147
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCCOc1ccc(CN2CCCCC2(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-3-12-21-15-8-6-14(7-9-15)13-18-11-5-4-10-17(18,2)16(19)20/h6-9H,3-5,10-13H2,1-2H3,(H,19,20)
InChIKeyYOYNFJJDDUAPPZ-UHFFFAOYSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyclopropylphenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 79976831
2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598930
1-benzyl-2-methylpiperidine-2-carboxylate
CID 71434868
1-[(4-propoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5233671
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 65071225
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
2-methyl-1-(1,3-thiazol-4-ylmethyl)piperidine-2-carboxylic acid
CID 104598838
2-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 104598488
lithium (2R)-2-methyl-1-[(4-methylphenyl)methyl]piperidine-2-carboxylate
CID 159928526
1-[(3-bromofuran-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 106889590

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 104599147) is 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid is CCCOc1ccc(CN2CCCCC2(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is YOYNFJJDDUAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-12-21-15-8-6-14(7-9-15)13-18-11-5-4-10-17(18,2)16(19)20/h6-9H,3-5,10-13H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid?
2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 104599147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).