tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate

C18H27FN2O2 — CID 89158939

IUPACtert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)C1CNC(Cc2ccccc2)C1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)21(10-9-19)16-12-15(20-13-16)11-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3
InChIKeyXRICUIUVYYIJQF-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate

tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate (PubChem CID 89158939) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate
PubChem CID89158939
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCF)C1CNC(Cc2ccccc2)C1
InChIInChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)21(10-9-19)16-12-15(20-13-16)11-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3
InChIKeyXRICUIUVYYIJQF-UHFFFAOYSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate (CID 89158939) is tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate is CC(C)(C)OC(=O)N(CCF)C1CNC(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate?
The InChIKey is XRICUIUVYYIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-18(2,3)23-17(22)21(10-9-19)16-12-15(20-13-16)11-14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3.
What are the key properties of tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate?
tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate has a molecular weight of 322.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-benzylpyrrolidin-3-yl)-N-(2-fluoroethyl)carbamate is sourced from PubChem (CID 89158939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).