tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C16H25N3O3 — CID 121443489

IUPACtert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-10-8-12-11(9-19(10)15(20)22-16(2,3)4)14(18-17-12)13-6-5-7-21-13/h10,13H,5-9H2,1-4H3,(H,17,18)/t10-,13?/m0/s1
InChIKeyRLYQWBMZRZZIOR-NKUHCKNESA-N
MW307.39 g/mol
LogP2.94
Rot. Bonds1

About tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121443489) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121443489
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESC[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-10-8-12-11(9-19(10)15(20)22-16(2,3)4)14(18-17-12)13-6-5-7-21-13/h10,13H,5-9H2,1-4H3,(H,17,18)/t10-,13?/m0/s1
InChIKeyRLYQWBMZRZZIOR-NKUHCKNESA-N
XLogP2.94
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 121443489) is tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is C[C@H]1Cc2[nH]nc(C3CCCO3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is RLYQWBMZRZZIOR-NKUHCKNESA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10-8-12-11(9-19(10)15(20)22-16(2,3)4)14(18-17-12)13-6-5-7-21-13/h10,13H,5-9H2,1-4H3,(H,17,18)/t10-,13?/m0/s1.
What are the key properties of tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-methyl-3-(oxolan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121443489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).