4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid

C22H27NO3 — CID 42641719

IUPAC4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@H]1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c24-22(25)9-5-15-23-14-4-8-20(23)17-26-21-12-10-19(11-13-21)16-18-6-2-1-3-7-18/h1-3,6-7,10-13,20H,4-5,8-9,14-17H2,(H,24,25)/t20-/m0/s1
InChIKeyHMQQOPVMOTUKGE-FQEVSTJZSA-N
MW353.46 g/mol
LogP3.99
Rot. Bonds9

About 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid

4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 42641719) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID42641719
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCC[C@H]1COc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H27NO3/c24-22(25)9-5-15-23-14-4-8-20(23)17-26-21-12-10-19(11-13-21)16-18-6-2-1-3-7-18/h1-3,6-7,10-13,20H,4-5,8-9,14-17H2,(H,24,25)/t20-/m0/s1
InChIKeyHMQQOPVMOTUKGE-FQEVSTJZSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548
2-[2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid
CID 68998811
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-[(6-phenylpyran-2-yl)methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 143435393
4-[(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoic acid;hydrochloride
CID 69001034
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
2-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 131726975
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
methyl 4-[(2R)-2-[[4-[(4-chlorophenyl)methyl]phenoxy]methyl]piperidin-1-yl]butanoate
CID 68999316

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid (CID 42641719) is 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCC[C@H]1COc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is HMQQOPVMOTUKGE-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO3/c24-22(25)9-5-15-23-14-4-8-20(23)17-26-21-12-10-19(11-13-21)16-18-6-2-1-3-7-18/h1-3,6-7,10-13,20H,4-5,8-9,14-17H2,(H,24,25)/t20-/m0/s1.
What are the key properties of 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid?
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 353.46 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 42641719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).