1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

C22H27NO3 — CID 122036191

IUPAC1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(COc2c(C)cc(CN3CCC(C(=O)O)C3)cc2C)c1
InChIInChI=1S/C22H27NO3/c1-15-5-4-6-18(9-15)14-26-21-16(2)10-19(11-17(21)3)12-23-8-7-20(13-23)22(24)25/h4-6,9-11,20H,7-8,12-14H2,1-3H3,(H,24,25)
InChIKeyYEDNKIYGMJGSAN-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.10
Rot. Bonds6

About 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122036191) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID122036191
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(COc2c(C)cc(CN3CCC(C(=O)O)C3)cc2C)c1
InChIInChI=1S/C22H27NO3/c1-15-5-4-6-18(9-15)14-26-21-16(2)10-19(11-17(21)3)12-23-8-7-20(13-23)22(24)25/h4-6,9-11,20H,7-8,12-14H2,1-3H3,(H,24,25)
InChIKeyYEDNKIYGMJGSAN-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930898
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744
N-cyclopropyl-2-[4-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methylamino]piperidin-1-yl]acetamide
CID 71875758
N-tert-butyl-1-[(3-methylphenyl)methyl]pyrrolidine-3-carboxamide
CID 155981160
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
1-[[4-[[3-(difluoromethoxy)phenyl]methoxy]-3,5-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929848
1-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000526
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 122036191) is 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1cccc(COc2c(C)cc(CN3CCC(C(=O)O)C3)cc2C)c1.
What is the InChIKey of 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YEDNKIYGMJGSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-15-5-4-6-18(9-15)14-26-21-16(2)10-19(11-17(21)3)12-23-8-7-20(13-23)22(24)25/h4-6,9-11,20H,7-8,12-14H2,1-3H3,(H,24,25).
What are the key properties of 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122036191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).