tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate

C11H19F3N2O2 — CID 138991011

IUPACtert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1CN
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-7(11(12,13)14)4-8(16)5-15/h7-8H,4-6,15H2,1-3H3/t7-,8-/m0/s1
InChIKeyCAZDCDPHBWRBQU-YUMQZZPRSA-N
MW268.28 g/mol
LogP2.13
Rot. Bonds1

About tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 138991011) has the molecular formula C11H19F3N2O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID138991011
Molecular FormulaC11H19F3N2O2
Molecular Weight268.28 g/mol
Exact Mass268.14
IUPAC Nametert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1CN
InChIInChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-7(11(12,13)14)4-8(16)5-15/h7-8H,4-6,15H2,1-3H3/t7-,8-/m0/s1
InChIKeyCAZDCDPHBWRBQU-YUMQZZPRSA-N
XLogP2.13
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 138991011) is tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1CN.
What is the InChIKey of tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is CAZDCDPHBWRBQU-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H19F3N2O2/c1-10(2,3)18-9(17)16-6-7(11(12,13)14)4-8(16)5-15/h7-8H,4-6,15H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(aminomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 138991011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).