3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid

C16H21NO5 — CID 18448442

IUPAC3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)O)C2)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,14(18)19)22-13-7-3-5-11(9-13)12-6-4-8-17(10-12)15(20)21/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJQWVWVPUELTURY-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.79
Rot. Bonds4

About 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid

3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid (PubChem CID 18448442) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
PubChem CID18448442
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)O)C2)c1)C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,14(18)19)22-13-7-3-5-11(9-13)12-6-4-8-17(10-12)15(20)21/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJQWVWVPUELTURY-UHFFFAOYSA-N
XLogP2.79
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
2-methyl-2-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10433319
2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10388494
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 168867875

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid (CID 18448442) is 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)O)C2)c1)C(=O)O.
What is the InChIKey of 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid?
The InChIKey is JQWVWVPUELTURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,14(18)19)22-13-7-3-5-11(9-13)12-6-4-8-17(10-12)15(20)21/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid?
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18448442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).