1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid

C17H23NO4 — CID 45426975

IUPAC1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H23NO4/c1-12-3-4-13(2)15(11-12)22-10-7-16(19)18-8-5-14(6-9-18)17(20)21/h3-4,11,14H,5-10H2,1-2H3,(H,20,21)
InChIKeyMIORXSFSJMVLND-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.40
Rot. Bonds5

About 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid

1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid (PubChem CID 45426975) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
PubChem CID45426975
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C)c(OCCC(=O)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C17H23NO4/c1-12-3-4-13(2)15(11-12)22-10-7-16(19)18-8-5-14(6-9-18)17(20)21/h3-4,11,14H,5-10H2,1-2H3,(H,20,21)
InChIKeyMIORXSFSJMVLND-UHFFFAOYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[5-(2,5-dimethylphenoxy)pentanoyl]piperidin-4-yl]acetic acid
CID 119178451
3-(2,5-dimethylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702990
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 119662802
3-(2,5-dimethylphenoxy)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575112
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 124593638
1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
2-chloro-N-[[1-[3-(2,5-dimethylphenoxy)propanoyl]-4-methylpiperidin-3-yl]methyl]acetamide
CID 154874827
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
2-(2,5-dimethylphenoxy)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134026636

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid (CID 45426975) is 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid is Cc1ccc(C)c(OCCC(=O)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is MIORXSFSJMVLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-3-4-13(2)15(11-12)22-10-7-16(19)18-8-5-14(6-9-18)17(20)21/h3-4,11,14H,5-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid?
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45426975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).