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

C27H29NO4 — CID 3999767

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc(C)cc2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C27H29NO4/c1-19-10-12-21(13-11-19)26(28-16-6-9-23(28)27(29)30)22-14-15-24(25(17-22)31-2)32-18-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,23,26H,6,9,16,18H2,1-2H3,(H,29,30)
InChIKeyMAXNRYQALJUUTR-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.22
Rot. Bonds8

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

1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3999767) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3999767
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc(C)cc2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C27H29NO4/c1-19-10-12-21(13-11-19)26(28-16-6-9-23(28)27(29)30)22-14-15-24(25(17-22)31-2)32-18-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,23,26H,6,9,16,18H2,1-2H3,(H,29,30)
InChIKeyMAXNRYQALJUUTR-UHFFFAOYSA-N
XLogP5.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5028549
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 4540367

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3999767) is 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2ccc(C)cc2)N2CCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MAXNRYQALJUUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19-10-12-21(13-11-19)26(28-16-6-9-23(28)27(29)30)22-14-15-24(25(17-22)31-2)32-18-20-7-4-3-5-8-20/h3-5,7-8,10-15,17,23,26H,6,9,16,18H2,1-2H3,(H,29,30).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3999767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).