tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C16H23F2N3O4 — CID 155731878

IUPACtert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)C(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C16H23F2N3O4/c1-6-24-13(22)16(17,18)12-10-8-21(14(23)25-15(3,4)5)9(2)7-11(10)19-20-12/h9H,6-8H2,1-5H3,(H,19,20)/t9-/m1/s1
InChIKeySNGMBQYZPNTBHR-SECBINFHSA-N
MW359.37 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 155731878) has the molecular formula C16H23F2N3O4 and a molecular weight of 359.37 g/mol. Its IUPAC name is tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID155731878
Molecular FormulaC16H23F2N3O4
Molecular Weight359.37 g/mol
Exact Mass359.17
IUPAC Nametert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCOC(=O)C(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2
InChIInChI=1S/C16H23F2N3O4/c1-6-24-13(22)16(17,18)12-10-8-21(14(23)25-15(3,4)5)9(2)7-11(10)19-20-12/h9H,6-8H2,1-5H3,(H,19,20)/t9-/m1/s1
InChIKeySNGMBQYZPNTBHR-SECBINFHSA-N
XLogP2.75
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 155731878) is tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CCOC(=O)C(F)(F)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)[C@H](C)C2.
What is the InChIKey of tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is SNGMBQYZPNTBHR-SECBINFHSA-N. The full InChI is InChI=1S/C16H23F2N3O4/c1-6-24-13(22)16(17,18)12-10-8-21(14(23)25-15(3,4)5)9(2)7-11(10)19-20-12/h9H,6-8H2,1-5H3,(H,19,20)/t9-/m1/s1.
What are the key properties of tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)-6-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 155731878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).