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

C17H23F2N3O5 — CID 155255214

IUPACtert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)NC3(COC(F)F)CC3)c2C1
InChIInChI=1S/C17H23F2N3O5/c1-16(2,3)26-15(24)22-7-4-11-10(8-22)12(21-27-11)13(23)20-17(5-6-17)9-25-14(18)19/h14H,4-9H2,1-3H3,(H,20,23)
InChIKeyRMZQMOKTCYBYBC-UHFFFAOYSA-N
MW387.38 g/mol
LogP2.47
Rot. Bonds5

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

tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155255214) has the molecular formula C17H23F2N3O5 and a molecular weight of 387.38 g/mol. Its IUPAC name is tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155255214
Molecular FormulaC17H23F2N3O5
Molecular Weight387.38 g/mol
Exact Mass387.16
IUPAC Nametert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)NC3(COC(F)F)CC3)c2C1
InChIInChI=1S/C17H23F2N3O5/c1-16(2,3)26-15(24)22-7-4-11-10(8-22)12(21-27-11)13(23)20-17(5-6-17)9-25-14(18)19/h14H,4-9H2,1-3H3,(H,20,23)
InChIKeyRMZQMOKTCYBYBC-UHFFFAOYSA-N
XLogP2.47
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 155255214) is tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(C(=O)NC3(COC(F)F)CC3)c2C1.
What is the InChIKey of tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is RMZQMOKTCYBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O5/c1-16(2,3)26-15(24)22-7-4-11-10(8-22)12(21-27-11)13(23)20-17(5-6-17)9-25-14(18)19/h14H,4-9H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 387.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(difluoromethoxymethyl)cyclopropyl]carbamoyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155255214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).