tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C14H19F3N4O2 — CID 56965601

IUPACtert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-5-4-9(7-21)20-11-6-10(14(15,16)17)18-8-19-11/h6,8-9H,4-5,7H2,1-3H3,(H,18,19,20)/t9-/m0/s1
InChIKeyMSBAXBZLUNTYGS-VIFPVBQESA-N
MW332.33 g/mol
LogP2.92
Rot. Bonds2

About tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 56965601) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID56965601
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-5-4-9(7-21)20-11-6-10(14(15,16)17)18-8-19-11/h6,8-9H,4-5,7H2,1-3H3,(H,18,19,20)/t9-/m0/s1
InChIKeyMSBAXBZLUNTYGS-VIFPVBQESA-N
XLogP2.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 56965601) is tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is MSBAXBZLUNTYGS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)21-5-4-9(7-21)20-11-6-10(14(15,16)17)18-8-19-11/h6,8-9H,4-5,7H2,1-3H3,(H,18,19,20)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56965601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).