4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C27H29NO4 — CID 143435393

IUPAC4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(CC2=CC=C=C(c3ccccc3)O2)cc1
InChIInChI=1S/C27H29NO4/c29-27(30)12-6-18-28-17-5-9-23(28)20-31-24-15-13-21(14-16-24)19-25-10-4-11-26(32-25)22-7-2-1-3-8-22/h1-4,7-8,10,13-16,23H,5-6,9,12,17-20H2,(H,29,30)/t23-/m1/s1
InChIKeyLLFAENBSRRLQJJ-HSZRJFAPSA-N
MW431.53 g/mol
LogP5.05
Rot. Bonds10

About 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 143435393) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID143435393
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@@H]1COc1ccc(CC2=CC=C=C(c3ccccc3)O2)cc1
InChIInChI=1S/C27H29NO4/c29-27(30)12-6-18-28-17-5-9-23(28)20-31-24-15-13-21(14-16-24)19-25-10-4-11-26(32-25)22-7-2-1-3-8-22/h1-4,7-8,10,13-16,23H,5-6,9,12,17-20H2,(H,29,30)/t23-/m1/s1
InChIKeyLLFAENBSRRLQJJ-HSZRJFAPSA-N
XLogP5.05
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548
4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752876
4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000130
hydron;4-[(2R)-2-[[4-[(4-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;chloride
CID 69000123
4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride
CID 69001034
2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
CID 68998811
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752996
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435339
sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 162316515
4-[(2R)-2-[[4-(3-chloroindazol-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 58900126

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 143435393) is 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@@H]1COc1ccc(CC2=CC=C=C(c3ccccc3)O2)cc1.
What is the InChIKey of 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is LLFAENBSRRLQJJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29NO4/c29-27(30)12-6-18-28-17-5-9-23(28)20-31-24-15-13-21(14-16-24)19-25-10-4-11-26(32-25)22-7-2-1-3-8-22/h1-4,7-8,10,13-16,23H,5-6,9,12,17-20H2,(H,29,30)/t23-/m1/s1.
What are the key properties of 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 431.53 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[[4-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 143435393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).