[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine

C13H27FN2 — CID 146435537

IUPAC[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine
SMILESCC(C)(C)[C@@H]1C[C@@H](F)C(CN)N1C(C)(C)C
InChIInChI=1S/C13H27FN2/c1-12(2,3)11-7-9(14)10(8-15)16(11)13(4,5)6/h9-11H,7-8,15H2,1-6H3/t9-,10?,11+/m1/s1
InChIKeyYHJLEFHWGBIUJT-FBKFWFMHSA-N
MW230.37 g/mol
LogP2.57
Rot. Bonds1

About [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine

[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine (PubChem CID 146435537) has the molecular formula C13H27FN2 and a molecular weight of 230.37 g/mol. Its IUPAC name is [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine
PubChem CID146435537
Molecular FormulaC13H27FN2
Molecular Weight230.37 g/mol
Exact Mass230.22
IUPAC Name[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine
SMILESCC(C)(C)[C@@H]1C[C@@H](F)C(CN)N1C(C)(C)C
InChIInChI=1S/C13H27FN2/c1-12(2,3)11-7-9(14)10(8-15)16(11)13(4,5)6/h9-11H,7-8,15H2,1-6H3/t9-,10?,11+/m1/s1
InChIKeyYHJLEFHWGBIUJT-FBKFWFMHSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine?
The IUPAC name of [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine (CID 146435537) is [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine?
The canonical SMILES for [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine is CC(C)(C)[C@@H]1C[C@@H](F)C(CN)N1C(C)(C)C.
What is the InChIKey of [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine?
The InChIKey is YHJLEFHWGBIUJT-FBKFWFMHSA-N. The full InChI is InChI=1S/C13H27FN2/c1-12(2,3)11-7-9(14)10(8-15)16(11)13(4,5)6/h9-11H,7-8,15H2,1-6H3/t9-,10?,11+/m1/s1.
What are the key properties of [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine?
[(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine has a molecular weight of 230.37 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1,5-ditert-butyl-3-fluoropyrrolidin-2-yl]methanamine is sourced from PubChem (CID 146435537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).