2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid

C23H27NO5 — CID 68883968

IUPAC2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccccc3)C2)c1)C(=O)O
InChIInChI=1S/C23H27NO5/c1-23(2,21(25)26)29-20-12-6-10-18(14-20)19-11-7-13-24(15-19)22(27)28-16-17-8-4-3-5-9-17/h3-6,8-10,12,14,19H,7,11,13,15-16H2,1-2H3,(H,25,26)
InChIKeyKYQGDLUKMBBBOT-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.44
Rot. Bonds6

About 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid

2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid (PubChem CID 68883968) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
PubChem CID68883968
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccccc3)C2)c1)C(=O)O
InChIInChI=1S/C23H27NO5/c1-23(2,21(25)26)29-20-12-6-10-18(14-20)19-11-7-13-24(15-19)22(27)28-16-17-8-4-3-5-9-17/h3-6,8-10,12,14,19H,7,11,13,15-16H2,1-2H3,(H,25,26)
InChIKeyKYQGDLUKMBBBOT-UHFFFAOYSA-N
XLogP4.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
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
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
benzyl 3-(3-tert-butylphenyl)piperidine-1-carboxylate;2-chloroacetamide
CID 143107922
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
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-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10433319

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid (CID 68883968) is 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)OCc3ccccc3)C2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid?
The InChIKey is KYQGDLUKMBBBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,21(25)26)29-20-12-6-10-18(14-20)19-11-7-13-24(15-19)22(27)28-16-17-8-4-3-5-9-17/h3-6,8-10,12,14,19H,7,11,13,15-16H2,1-2H3,(H,25,26).
What are the key properties of 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid?
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid is sourced from PubChem (CID 68883968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).