1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid

C20H29NO4 — CID 156886401

IUPAC1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCCC(C)C(=O)c1ccc(OCCN2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C20H29NO4/c1-4-14(2)19(22)18-6-5-17(13-15(18)3)25-12-11-21-9-7-16(8-10-21)20(23)24/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,24)
InChIKeyVHURFTDLLWGQLX-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.40
Rot. Bonds8

About 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid

1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 156886401) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid
PubChem CID156886401
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid
SMILESCCC(C)C(=O)c1ccc(OCCN2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C20H29NO4/c1-4-14(2)19(22)18-6-5-17(13-15(18)3)25-12-11-21-9-7-16(8-10-21)20(23)24/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,24)
InChIKeyVHURFTDLLWGQLX-UHFFFAOYSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-propoxyphenoxy)ethyl]piperidine-4-carboxylic acid
CID 119908222
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 124682029
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
1-[3-(3-methylphenoxy)propyl]piperidine-4-carboxylic acid
CID 43441464
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
2-methyl-1-[5-[2-(1-methylpiperidin-4-yl)ethoxy]-2-propan-2-ylphenyl]butan-1-one
CID 155584765
acetaldehyde;tert-butyl 1-[2-[3-methyl-4-(2-methylpropanoyl)phenoxy]ethyl]piperidine-4-carboxylate;3-methylpiperidine-2,6-dione
CID 156886402
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
1-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119906798
1-[1-[2-(4-bromophenoxy)ethyl]piperidin-4-yl]ethanone
CID 63844952
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid (CID 156886401) is 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid is CCC(C)C(=O)c1ccc(OCCN2CCC(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is VHURFTDLLWGQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-14(2)19(22)18-6-5-17(13-15(18)3)25-12-11-21-9-7-16(8-10-21)20(23)24/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,24).
What are the key properties of 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid?
1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 156886401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).