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

C23H29NO5 — CID 4029516

IUPAC1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2OC)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C23H29NO5/c1-4-28-20-13-12-16(15-21(20)29-5-2)22(17-9-6-7-11-19(17)27-3)24-14-8-10-18(24)23(25)26/h6-7,9,11-13,15,18,22H,4-5,8,10,14H2,1-3H3,(H,25,26)
InChIKeyZVNFNAVLCZIXKT-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.13
Rot. Bonds9

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

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4029516) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4029516
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccccc2OC)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C23H29NO5/c1-4-28-20-13-12-16(15-21(20)29-5-2)22(17-9-6-7-11-19(17)27-3)24-14-8-10-18(24)23(25)26/h6-7,9,11-13,15,18,22H,4-5,8,10,14H2,1-3H3,(H,25,26)
InChIKeyZVNFNAVLCZIXKT-UHFFFAOYSA-N
XLogP4.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4029516) is 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccccc2OC)N2CCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZVNFNAVLCZIXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-28-20-13-12-16(15-21(20)29-5-2)22(17-9-6-7-11-19(17)27-3)24-14-8-10-18(24)23(25)26/h6-7,9,11-13,15,18,22H,4-5,8,10,14H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4029516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).