1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C23H29NO6 — CID 3908765

IUPAC1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2c(OC)cccc2OC)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H29NO6/c1-5-30-17-12-11-15(14-20(17)29-4)22(24-13-7-8-16(24)23(25)26)21-18(27-2)9-6-10-19(21)28-3/h6,9-12,14,16,22H,5,7-8,13H2,1-4H3,(H,25,26)
InChIKeyVAXYACQTVPFCSU-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.75
Rot. Bonds9

About 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3908765) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3908765
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2c(OC)cccc2OC)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C23H29NO6/c1-5-30-17-12-11-15(14-20(17)29-4)22(24-13-7-8-16(24)23(25)26)21-18(27-2)9-6-10-19(21)28-3/h6,9-12,14,16,22H,5,7-8,13H2,1-4H3,(H,25,26)
InChIKeyVAXYACQTVPFCSU-UHFFFAOYSA-N
XLogP3.75
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3908765) is 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2c(OC)cccc2OC)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VAXYACQTVPFCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-30-17-12-11-15(14-20(17)29-4)22(24-13-7-8-16(24)23(25)26)21-18(27-2)9-6-10-19(21)28-3/h6,9-12,14,16,22H,5,7-8,13H2,1-4H3,(H,25,26).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3908765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).