tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H27F3N4O3 — CID 67271115

IUPACtert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCN(C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H27F3N4O3/c1-7-24(13-8-9-22-14(23-13)18(19,20)21)10-12-11-27-17(5,6)25(12)15(26)28-16(2,3)4/h8-9,12H,7,10-11H2,1-6H3/t12-/m0/s1
InChIKeyTVRDYYDGKKLATG-LBPRGKRZSA-N
MW404.43 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67271115) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67271115
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Nametert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCN(C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)c1ccnc(C(F)(F)F)n1
InChIInChI=1S/C18H27F3N4O3/c1-7-24(13-8-9-22-14(23-13)18(19,20)21)10-12-11-27-17(5,6)25(12)15(26)28-16(2,3)4/h8-9,12H,7,10-11H2,1-6H3/t12-/m0/s1
InChIKeyTVRDYYDGKKLATG-LBPRGKRZSA-N
XLogP3.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67271115) is tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCN(C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)c1ccnc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is TVRDYYDGKKLATG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H27F3N4O3/c1-7-24(13-8-9-22-14(23-13)18(19,20)21)10-12-11-27-17(5,6)25(12)15(26)28-16(2,3)4/h8-9,12H,7,10-11H2,1-6H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[ethyl-[2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67271115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).