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

C26H29NO4 — CID 3593709

IUPAC1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc3ccccc3c2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C26H29NO4/c1-3-30-23-14-13-21(17-24(23)31-4-2)25(27-15-7-10-22(27)26(28)29)20-12-11-18-8-5-6-9-19(18)16-20/h5-6,8-9,11-14,16-17,22,25H,3-4,7,10,15H2,1-2H3,(H,28,29)
InChIKeyATESMNZSAIHETC-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.28
Rot. Bonds8

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

1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3593709) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
PubChem CID3593709
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(c2ccc3ccccc3c2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C26H29NO4/c1-3-30-23-14-13-21(17-24(23)31-4-2)25(27-15-7-10-22(27)26(28)29)20-12-11-18-8-5-6-9-19(18)16-20/h5-6,8-9,11-14,16-17,22,25H,3-4,7,10,15H2,1-2H3,(H,28,29)
InChIKeyATESMNZSAIHETC-UHFFFAOYSA-N
XLogP5.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.28
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-[(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)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(3,4-diethoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3351928
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-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(3,4-diethoxyphenyl)-(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954888

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid (CID 3593709) is 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(c2ccc3ccccc3c2)N2CCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ATESMNZSAIHETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-30-23-14-13-21(17-24(23)31-4-2)25(27-15-7-10-22(27)26(28)29)20-12-11-18-8-5-6-9-19(18)16-20/h5-6,8-9,11-14,16-17,22,25H,3-4,7,10,15H2,1-2H3,(H,28,29).
What are the key properties of 1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.28, 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)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3593709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).