6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid

C18H25NO4 — CID 122112816

IUPAC6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCCCOc1cccc(CC(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C18H25NO4/c1-3-9-23-16-6-4-5-14(10-16)11-17(20)19-12-15(18(21)22)8-7-13(19)2/h4-6,10,13,15H,3,7-9,11-12H2,1-2H3,(H,21,22)
InChIKeyZVAVRBQZPXSSDE-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.73
Rot. Bonds6

About 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid

6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid (PubChem CID 122112816) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid
PubChem CID122112816
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid
SMILESCCCOc1cccc(CC(=O)N2CC(C(=O)O)CCC2C)c1
InChIInChI=1S/C18H25NO4/c1-3-9-23-16-6-4-5-14(10-16)11-17(20)19-12-15(18(21)22)8-7-13(19)2/h4-6,10,13,15H,3,7-9,11-12H2,1-2H3,(H,21,22)
InChIKeyZVAVRBQZPXSSDE-UHFFFAOYSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685
6-methyl-1-[3-(3-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122083730
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
(3R,6S)-1-[2-(3-bromophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95313879
2-oxo-3-(3-propoxyphenyl)propanoic acid
CID 62497459
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-(3-propoxyphenyl)ethanone
CID 126770521
6-methyl-1-(3-naphthalen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113865
(3R,6S)-6-methyl-1-[2-[4-(4-pyridin-3-ylphenyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 169210792
(3R,6S)-6-methyl-1-[2-(4-pyridin-2-ylphenyl)acetyl]piperidine-3-carboxylic acid
CID 169210803
2-(3-octoxyphenyl)acetic acid
CID 11975056

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid (CID 122112816) is 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid is CCCOc1cccc(CC(=O)N2CC(C(=O)O)CCC2C)c1.
What is the InChIKey of 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZVAVRBQZPXSSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-9-23-16-6-4-5-14(10-16)11-17(20)19-12-15(18(21)22)8-7-13(19)2/h4-6,10,13,15H,3,7-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid?
6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-(3-propoxyphenyl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122112816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).