ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate

C20H23NO2 — CID 162647917

IUPACethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)19-7-5-6-18(14-19)17-10-8-16(9-11-17)15-21-12-3-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyDOPRTTCMUDUSAG-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.13
Rot. Bonds5

About ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate

ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate (PubChem CID 162647917) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate
PubChem CID162647917
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(CN3CCCC3)cc2)c1
InChIInChI=1S/C20H23NO2/c1-2-23-20(22)19-7-5-6-18(14-19)17-10-8-16(9-11-17)15-21-12-3-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyDOPRTTCMUDUSAG-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate?
The IUPAC name of ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate (CID 162647917) is ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(CN3CCCC3)cc2)c1.
What is the InChIKey of ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate?
The InChIKey is DOPRTTCMUDUSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-23-20(22)19-7-5-6-18(14-19)17-10-8-16(9-11-17)15-21-12-3-4-13-21/h5-11,14H,2-4,12-13,15H2,1H3.
What are the key properties of ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate?
ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate has a molecular weight of 309.41 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(pyrrolidin-1-ylmethyl)phenyl]benzoate is sourced from PubChem (CID 162647917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).