tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C15H20F3N3O4 — CID 162689848

IUPACtert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESC[C@@H](NC(=O)c1noc2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F
InChIInChI=1S/C15H20F3N3O4/c1-8(15(16,17)18)19-12(22)11-9-7-21(6-5-10(9)25-20-11)13(23)24-14(2,3)4/h8H,5-7H2,1-4H3,(H,19,22)/t8-/m1/s1
InChIKeySKHAMRSEZIBDCF-MRVPVSSYSA-N
MW363.34 g/mol
LogP2.65
Rot. Bonds2

About tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 162689848) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID162689848
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Nametert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESC[C@@H](NC(=O)c1noc2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F
InChIInChI=1S/C15H20F3N3O4/c1-8(15(16,17)18)19-12(22)11-9-7-21(6-5-10(9)25-20-11)13(23)24-14(2,3)4/h8H,5-7H2,1-4H3,(H,19,22)/t8-/m1/s1
InChIKeySKHAMRSEZIBDCF-MRVPVSSYSA-N
XLogP2.65
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 162689848) is tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is C[C@@H](NC(=O)c1noc2c1CN(C(=O)OC(C)(C)C)CC2)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is SKHAMRSEZIBDCF-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-8(15(16,17)18)19-12(22)11-9-7-21(6-5-10(9)25-20-11)13(23)24-14(2,3)4/h8H,5-7H2,1-4H3,(H,19,22)/t8-/m1/s1.
What are the key properties of tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 162689848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).