1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C26H27NO4 — CID 3971301

IUPAC1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccccc2OCc2ccccc2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C26H27NO4/c1-30-21-12-7-11-20(17-21)25(27-16-8-14-23(27)26(28)29)22-13-5-6-15-24(22)31-18-19-9-3-2-4-10-19/h2-7,9-13,15,17,23,25H,8,14,16,18H2,1H3,(H,28,29)
InChIKeyRCJXNGLVRHHDPG-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.91
Rot. Bonds8

About 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3971301) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3971301
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccccc2OCc2ccccc2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C26H27NO4/c1-30-21-12-7-11-20(17-21)25(27-16-8-14-23(27)26(28)29)22-13-5-6-15-24(22)31-18-19-9-3-2-4-10-19/h2-7,9-13,15,17,23,25H,8,14,16,18H2,1H3,(H,28,29)
InChIKeyRCJXNGLVRHHDPG-UHFFFAOYSA-N
XLogP4.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(2-phenylmethoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4209343
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(2-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4664457
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(2-phenylmethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4533135
1-[naphthalen-2-yl-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3644100
1-[(3-fluorophenyl)-(3-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4011460
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3971301) is 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cccc(C(c2ccccc2OCc2ccccc2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RCJXNGLVRHHDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-30-21-12-7-11-20(17-21)25(27-16-8-14-23(27)26(28)29)22-13-5-6-15-24(22)31-18-19-9-3-2-4-10-19/h2-7,9-13,15,17,23,25H,8,14,16,18H2,1H3,(H,28,29).
What are the key properties of 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3971301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).