tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate

C18H25F3N2O2 — CID 57164663

IUPACtert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23(13-18(19,20)21)15-9-10-22(12-15)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyYGWJUZRUYITPGX-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 57164663) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID57164663
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(F)(F)F)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23(13-18(19,20)21)15-9-10-22(12-15)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
InChIKeyYGWJUZRUYITPGX-UHFFFAOYSA-N
XLogP4.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate (CID 57164663) is tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(CC(F)(F)F)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is YGWJUZRUYITPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23(13-18(19,20)21)15-9-10-22(12-15)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3.
What are the key properties of tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 358.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 57164663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).