ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

C24H29NO2 — CID 68924541

IUPACethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)CCC(N2CCCC2C)C3)c1
InChIInChI=1S/C24H29NO2/c1-3-27-24(26)22-8-4-7-18(15-22)19-9-10-21-16-23(12-11-20(21)14-19)25-13-5-6-17(25)2/h4,7-10,14-15,17,23H,3,5-6,11-13,16H2,1-2H3
InChIKeyIWOQCAXWXQZXFU-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.87
Rot. Bonds4

About ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (PubChem CID 68924541) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
PubChem CID68924541
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Nameethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc3c(c2)CCC(N2CCCC2C)C3)c1
InChIInChI=1S/C24H29NO2/c1-3-27-24(26)22-8-4-7-18(15-22)19-9-10-21-16-23(12-11-20(21)14-19)25-13-5-6-17(25)2/h4,7-10,14-15,17,23H,3,5-6,11-13,16H2,1-2H3
InChIKeyIWOQCAXWXQZXFU-UHFFFAOYSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The IUPAC name of ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (CID 68924541) is ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The canonical SMILES for ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc3c(c2)CCC(N2CCCC2C)C3)c1.
What is the InChIKey of ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The InChIKey is IWOQCAXWXQZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-3-27-24(26)22-8-4-7-18(15-22)19-9-10-21-16-23(12-11-20(21)14-19)25-13-5-6-17(25)2/h4,7-10,14-15,17,23H,3,5-6,11-13,16H2,1-2H3.
What are the key properties of ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate has a molecular weight of 363.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2-methylpyrrolidin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 68924541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).