ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate

C20H33N3O2 — CID 113225276

IUPACethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(NCCN(CC)CC)CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H33N3O2/c1-4-22(5-2)15-13-21-20(19(24)25-6-3)12-14-23(17-20)16-18-10-8-7-9-11-18/h7-11,21H,4-6,12-17H2,1-3H3
InChIKeyDGISDVRUMPKOHD-UHFFFAOYSA-N
MW347.50 g/mol
LogP2.13
Rot. Bonds10

About ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate

ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate (PubChem CID 113225276) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate
PubChem CID113225276
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nameethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(NCCN(CC)CC)CCN(Cc2ccccc2)C1
InChIInChI=1S/C20H33N3O2/c1-4-22(5-2)15-13-21-20(19(24)25-6-3)12-14-23(17-20)16-18-10-8-7-9-11-18/h7-11,21H,4-6,12-17H2,1-3H3
InChIKeyDGISDVRUMPKOHD-UHFFFAOYSA-N
XLogP2.13
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate (CID 113225276) is ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate is CCOC(=O)C1(NCCN(CC)CC)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate?
The InChIKey is DGISDVRUMPKOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-4-22(5-2)15-13-21-20(19(24)25-6-3)12-14-23(17-20)16-18-10-8-7-9-11-18/h7-11,21H,4-6,12-17H2,1-3H3.
What are the key properties of ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate?
ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[2-(diethylamino)ethylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 113225276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).