2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid

C33H38N2O5 — CID 10187251

IUPAC2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1(O)CCN(CCC(C(=O)N2CCCC2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H38N2O5/c36-30(37)25-40-29-16-8-7-15-28(29)32(39)17-22-34(23-18-32)24-19-33(26-11-3-1-4-12-26,27-13-5-2-6-14-27)31(38)35-20-9-10-21-35/h1-8,11-16,39H,9-10,17-25H2,(H,36,37)
InChIKeySHZRPPCFLQEZIZ-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.43
Rot. Bonds10

About 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid

2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid (PubChem CID 10187251) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid
PubChem CID10187251
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C1(O)CCN(CCC(C(=O)N2CCCC2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H38N2O5/c36-30(37)25-40-29-16-8-7-15-28(29)32(39)17-22-34(23-18-32)24-19-33(26-11-3-1-4-12-26,27-13-5-2-6-14-27)31(38)35-20-9-10-21-35/h1-8,11-16,39H,9-10,17-25H2,(H,36,37)
InChIKeySHZRPPCFLQEZIZ-UHFFFAOYSA-N
XLogP4.43
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[4-hydroxy-1-(naphthalene-2-carbonyl)piperidin-4-yl]phenoxy]acetic acid
CID 22399174
4-(4-hydroxy-4-phenylpiperidin-1-yl)-N,N-dimethyl-2,2-diphenylbutanamide
CID 91356446
4-(2-ethoxyphenyl)-1-propylazepan-4-ol
CID 65077808
1-(azocan-1-yl)-2,2-diphenylhexan-1-one
CID 166327388
2-hydroxypropane-1,2,3-tricarboxylic acid;4-(2-methoxyphenyl)-1-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]piperidin-4-ol
CID 171670521
1-ethyl-4-(2-propoxyphenyl)piperidin-4-ol
CID 104658514
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
1-(4-methylpiperazin-1-yl)-2,2-diphenylpentan-1-one
CID 963610
2-[2-[[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 56746995
4-[4-hydroxy-4-[4-(iodomethyl)phenyl]piperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 89357629
1-(2,2-dimethyl-3-piperidin-1-ylpropyl)-4-(2-methoxyphenyl)piperidin-4-ol
CID 46965801
4-[bis(prop-2-enyl)amino]-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one
CID 110173878

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid (CID 10187251) is 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid is O=C(O)COc1ccccc1C1(O)CCN(CCC(C(=O)N2CCCC2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid?
The InChIKey is SHZRPPCFLQEZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c36-30(37)25-40-29-16-8-7-15-28(29)32(39)17-22-34(23-18-32)24-19-33(26-11-3-1-4-12-26,27-13-5-2-6-14-27)31(38)35-20-9-10-21-35/h1-8,11-16,39H,9-10,17-25H2,(H,36,37).
What are the key properties of 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid?
2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid has a molecular weight of 542.68 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-hydroxy-1-(4-oxo-3,3-diphenyl-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 10187251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).