ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate

C23H29FN2O2 — CID 57166010

IUPACethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CF)(CN(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C23H29FN2O2/c1-2-28-22(27)26-14-13-23(17-24,19-26)18-25(15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-12H,2,13-19H2,1H3
InChIKeySMBVOCDZORZGOT-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.51
Rot. Bonds8

About ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate

ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 57166010) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID57166010
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Nameethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CF)(CN(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C23H29FN2O2/c1-2-28-22(27)26-14-13-23(17-24,19-26)18-25(15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-12H,2,13-19H2,1H3
InChIKeySMBVOCDZORZGOT-UHFFFAOYSA-N
XLogP4.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate (CID 57166010) is ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(CF)(CN(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is SMBVOCDZORZGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-2-28-22(27)26-14-13-23(17-24,19-26)18-25(15-20-9-5-3-6-10-20)16-21-11-7-4-8-12-21/h3-12H,2,13-19H2,1H3.
What are the key properties of ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate?
ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 384.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(dibenzylamino)methyl]-3-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57166010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).