1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid

C19H27NO4 — CID 54794320

IUPAC1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCCC(C)c1ccccc1OC(C)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-4-13(2)16-9-5-6-10-17(16)24-14(3)18(21)20-11-7-8-15(12-20)19(22)23/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H,22,23)
InChIKeyLMQWDZHRAPVWTI-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.29
Rot. Bonds6

About 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid

1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid (PubChem CID 54794320) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid
PubChem CID54794320
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCCC(C)c1ccccc1OC(C)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C19H27NO4/c1-4-13(2)16-9-5-6-10-17(16)24-14(3)18(21)20-11-7-8-15(12-20)19(22)23/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H,22,23)
InChIKeyLMQWDZHRAPVWTI-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 51518733
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3S)-1-[2-(3-tert-butylphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119174186
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483
1-[2-(2-ethoxyethoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167924
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid (CID 54794320) is 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid is CCC(C)c1ccccc1OC(C)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is LMQWDZHRAPVWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-4-13(2)16-9-5-6-10-17(16)24-14(3)18(21)20-11-7-8-15(12-20)19(22)23/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H,22,23).
What are the key properties of 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid?
1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butan-2-ylphenoxy)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 54794320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).