1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C25H25NO3 — CID 4558158

IUPAC1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C25H25NO3/c1-18-12-14-19(15-13-18)24(26-16-6-11-23(26)25(27)28)20-7-5-10-22(17-20)29-21-8-3-2-4-9-21/h2-5,7-10,12-15,17,23-24H,6,11,16H2,1H3,(H,27,28)
InChIKeyAFXAMIAWTXQXCC-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.43
Rot. Bonds6

About 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4558158) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4558158
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C25H25NO3/c1-18-12-14-19(15-13-18)24(26-16-6-11-23(26)25(27)28)20-7-5-10-22(17-20)29-21-8-3-2-4-9-21/h2-5,7-10,12-15,17,23-24H,6,11,16H2,1H3,(H,27,28)
InChIKeyAFXAMIAWTXQXCC-UHFFFAOYSA-N
XLogP5.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-phenoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 5227464
1-[(5-methyl-2-pyridinyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3507995
1-[[4-(dimethylamino)phenyl]-(3-phenoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579334
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 5023473
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4558158) is 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(c2cccc(Oc3ccccc3)c2)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AFXAMIAWTXQXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-18-12-14-19(15-13-18)24(26-16-6-11-23(26)25(27)28)20-7-5-10-22(17-20)29-21-8-3-2-4-9-21/h2-5,7-10,12-15,17,23-24H,6,11,16H2,1H3,(H,27,28).
What are the key properties of 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 387.48 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4558158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).