1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid

C21H25NO4 — CID 3313050

IUPAC1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H25NO4/c1-3-26-18-12-11-16(14-19(18)25-2)20(15-8-5-4-6-9-15)22-13-7-10-17(22)21(23)24/h4-6,8-9,11-12,14,17,20H,3,7,10,13H2,1-2H3,(H,23,24)
InChIKeyKTIVJENRILBLRN-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.73
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid

1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3313050) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3313050
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H25NO4/c1-3-26-18-12-11-16(14-19(18)25-2)20(15-8-5-4-6-9-15)22-13-7-10-17(22)21(23)24/h4-6,8-9,11-12,14,17,20H,3,7,10,13H2,1-2H3,(H,23,24)
InChIKeyKTIVJENRILBLRN-UHFFFAOYSA-N
XLogP3.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(4-ethoxy-3-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3899211
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid (CID 3313050) is 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccccc2)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KTIVJENRILBLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-3-26-18-12-11-16(14-19(18)25-2)20(15-8-5-4-6-9-15)22-13-7-10-17(22)21(23)24/h4-6,8-9,11-12,14,17,20H,3,7,10,13H2,1-2H3,(H,23,24).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid?
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3313050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).