[(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

C20H21N3O3 — CID 97261726

IUPAC[(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCC1(C)[C@@H](OCc2ccccc2)C[C@H]1OC(=O)c1ccc2nncn2c1
InChIInChI=1S/C20H21N3O3/c1-20(2)16(25-12-14-6-4-3-5-7-14)10-17(20)26-19(24)15-8-9-18-22-21-13-23(18)11-15/h3-9,11,13,16-17H,10,12H2,1-2H3/t16-,17+/m0/s1
InChIKeyBTTAZMPAGGYPMO-DLBZAZTESA-N
MW351.41 g/mol
LogP3.27
Rot. Bonds5

About [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate

[(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (PubChem CID 97261726) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
PubChem CID97261726
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
SMILESCC1(C)[C@@H](OCc2ccccc2)C[C@H]1OC(=O)c1ccc2nncn2c1
InChIInChI=1S/C20H21N3O3/c1-20(2)16(25-12-14-6-4-3-5-7-14)10-17(20)26-19(24)15-8-9-18-22-21-13-23(18)11-15/h3-9,11,13,16-17H,10,12H2,1-2H3/t16-,17+/m0/s1
InChIKeyBTTAZMPAGGYPMO-DLBZAZTESA-N
XLogP3.27
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The IUPAC name of [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate (CID 97261726) is [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate.
What is the SMILES notation for [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The canonical SMILES for [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is CC1(C)[C@@H](OCc2ccccc2)C[C@H]1OC(=O)c1ccc2nncn2c1.
What is the InChIKey of [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
The InChIKey is BTTAZMPAGGYPMO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2)16(25-12-14-6-4-3-5-7-14)10-17(20)26-19(24)15-8-9-18-22-21-13-23(18)11-15/h3-9,11,13,16-17H,10,12H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate?
[(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-2,2-dimethyl-3-phenylmethoxycyclobutyl] [1,2,4]triazolo[4,3-a]pyridine-6-carboxylate is sourced from PubChem (CID 97261726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).