2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C17H18F2N2O3 — CID 56877517

IUPAC2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)COC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H18F2N2O3/c1-10(2)9-23-17(22)21-6-5-15-12(8-21)16(20-24-15)11-3-4-13(18)14(19)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyMMJMBKLDNJRJEA-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.77
Rot. Bonds3

About 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 56877517) has the molecular formula C17H18F2N2O3 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID56877517
Molecular FormulaC17H18F2N2O3
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)COC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H18F2N2O3/c1-10(2)9-23-17(22)21-6-5-15-12(8-21)16(20-24-15)11-3-4-13(18)14(19)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyMMJMBKLDNJRJEA-UHFFFAOYSA-N
XLogP3.77
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 56877517) is 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)COC(=O)N1CCc2onc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is MMJMBKLDNJRJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3/c1-10(2)9-23-17(22)21-6-5-15-12(8-21)16(20-24-15)11-3-4-13(18)14(19)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(3,4-difluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 56877517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).