tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate

C16H19F3N2O3 — CID 134953054

IUPACtert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate
SMILESCC1=N[C@H](C(F)(F)F)[C@@H](c2cccc(NC(=O)OC(C)(C)C)c2)O1
InChIInChI=1S/C16H19F3N2O3/c1-9-20-13(16(17,18)19)12(23-9)10-6-5-7-11(8-10)21-14(22)24-15(2,3)4/h5-8,12-13H,1-4H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyDNYBYKAJFRSANN-OLZOCXBDSA-N
MW344.33 g/mol
LogP4.45
Rot. Bonds2

About tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate

tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate (PubChem CID 134953054) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate
PubChem CID134953054
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate
SMILESCC1=N[C@H](C(F)(F)F)[C@@H](c2cccc(NC(=O)OC(C)(C)C)c2)O1
InChIInChI=1S/C16H19F3N2O3/c1-9-20-13(16(17,18)19)12(23-9)10-6-5-7-11(8-10)21-14(22)24-15(2,3)4/h5-8,12-13H,1-4H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyDNYBYKAJFRSANN-OLZOCXBDSA-N
XLogP4.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate (CID 134953054) is tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate is CC1=N[C@H](C(F)(F)F)[C@@H](c2cccc(NC(=O)OC(C)(C)C)c2)O1.
What is the InChIKey of tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate?
The InChIKey is DNYBYKAJFRSANN-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-9-20-13(16(17,18)19)12(23-9)10-6-5-7-11(8-10)21-14(22)24-15(2,3)4/h5-8,12-13H,1-4H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate?
tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate has a molecular weight of 344.33 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4S,5R)-2-methyl-4-(trifluoromethyl)-4,5-dihydro-1,3-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 134953054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).