1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid

C22H27NO4 — CID 4029513

IUPAC1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C22H27NO4/c1-3-26-19-13-12-17(15-20(19)27-4-2)21(16-9-6-5-7-10-16)23-14-8-11-18(23)22(24)25/h5-7,9-10,12-13,15,18,21H,3-4,8,11,14H2,1-2H3,(H,24,25)
InChIKeyJMWXEPFESNDVPD-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.12
Rot. Bonds8

About 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid

1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4029513) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID4029513
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C22H27NO4/c1-3-26-19-13-12-17(15-20(19)27-4-2)21(16-9-6-5-7-10-16)23-14-8-11-18(23)22(24)25/h5-7,9-10,12-13,15,18,21H,3-4,8,11,14H2,1-2H3,(H,24,25)
InChIKeyJMWXEPFESNDVPD-UHFFFAOYSA-N
XLogP4.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402822
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[(4-ethoxy-3-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3899211

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid (CID 4029513) is 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccccc2)N2CCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JMWXEPFESNDVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-26-19-13-12-17(15-20(19)27-4-2)21(16-9-6-5-7-10-16)23-14-8-11-18(23)22(24)25/h5-7,9-10,12-13,15,18,21H,3-4,8,11,14H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.46 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4029513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).