2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

C26H31NO5 — CID 10094616

IUPAC2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc([C@H]2CCCN(C(=O)OCc3ccc(C4CC4)cc3)C2)c1)C(=O)O
InChIInChI=1S/C26H31NO5/c1-26(2,24(28)29)32-23-7-3-5-21(15-23)22-6-4-14-27(16-22)25(30)31-17-18-8-10-19(11-9-18)20-12-13-20/h3,5,7-11,15,20,22H,4,6,12-14,16-17H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyDQUSRRVOIHKKLD-QFIPXVFZSA-N
MW437.54 g/mol
LogP5.32
Rot. Bonds7

About 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 10094616) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID10094616
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc([C@H]2CCCN(C(=O)OCc3ccc(C4CC4)cc3)C2)c1)C(=O)O
InChIInChI=1S/C26H31NO5/c1-26(2,24(28)29)32-23-7-3-5-21(15-23)22-6-4-14-27(16-22)25(30)31-17-18-8-10-19(11-9-18)20-12-13-20/h3,5,7-11,15,20,22H,4,6,12-14,16-17H2,1-2H3,(H,28,29)/t22-/m0/s1
InChIKeyDQUSRRVOIHKKLD-QFIPXVFZSA-N
XLogP5.32
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide
CID 143107922
2-methyl-2-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10433319
2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid
CID 151641485

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 10094616) is 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc([C@H]2CCCN(C(=O)OCc3ccc(C4CC4)cc3)C2)c1)C(=O)O.
What is the InChIKey of 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is DQUSRRVOIHKKLD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31NO5/c1-26(2,24(28)29)32-23-7-3-5-21(15-23)22-6-4-14-27(16-22)25(30)31-17-18-8-10-19(11-9-18)20-12-13-20/h3,5,7-11,15,20,22H,4,6,12-14,16-17H2,1-2H3,(H,28,29)/t22-/m0/s1.
What are the key properties of 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 437.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10094616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).