2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine

C16H33FN2O — CID 146435756

IUPAC2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1[C@@H](C(C)(C)C)N(C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C16H33FN2O/c1-15(2,3)14-13(20-10-9-18(7)8)12(17)11-19(14)16(4,5)6/h12-14H,9-11H2,1-8H3/t12-,13+,14-/m0/s1
InChIKeyWMZHMOGDGRACEZ-MJBXVCDLSA-N
MW288.45 g/mol
LogP2.80
Rot. Bonds4

About 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine

2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine (PubChem CID 146435756) has the molecular formula C16H33FN2O and a molecular weight of 288.45 g/mol. Its IUPAC name is 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine
PubChem CID146435756
Molecular FormulaC16H33FN2O
Molecular Weight288.45 g/mol
Exact Mass288.26
IUPAC Name2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1[C@@H](C(C)(C)C)N(C(C)(C)C)C[C@@H]1F
InChIInChI=1S/C16H33FN2O/c1-15(2,3)14-13(20-10-9-18(7)8)12(17)11-19(14)16(4,5)6/h12-14H,9-11H2,1-8H3/t12-,13+,14-/m0/s1
InChIKeyWMZHMOGDGRACEZ-MJBXVCDLSA-N
XLogP2.80
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine (CID 146435756) is 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine is CN(C)CCO[C@H]1[C@@H](C(C)(C)C)N(C(C)(C)C)C[C@@H]1F.
What is the InChIKey of 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine?
The InChIKey is WMZHMOGDGRACEZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H33FN2O/c1-15(2,3)14-13(20-10-9-18(7)8)12(17)11-19(14)16(4,5)6/h12-14H,9-11H2,1-8H3/t12-,13+,14-/m0/s1.
What are the key properties of 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine?
2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine has a molecular weight of 288.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S)-1,2-ditert-butyl-4-fluoropyrrolidin-3-yl]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 146435756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).