tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate

C18H29F3N2O3 — CID 126366961

IUPACtert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)OC(C)(C)C)[C@@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C18H29F3N2O3/c1-7-16(5,6)11-8-9-13-12(10-11)17(25,18(19,20)21)23(22-13)14(24)26-15(2,3)4/h11-12,25H,7-10H2,1-6H3/t11-,12+,17+/m1/s1
InChIKeyRSQHNRCEXYEWSP-PEBVRCNWSA-N
MW378.44 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate

tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate (PubChem CID 126366961) has the molecular formula C18H29F3N2O3 and a molecular weight of 378.44 g/mol. Its IUPAC name is tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
PubChem CID126366961
Molecular FormulaC18H29F3N2O3
Molecular Weight378.44 g/mol
Exact Mass378.21
IUPAC Nametert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
SMILESCCC(C)(C)[C@@H]1CCC2=NN(C(=O)OC(C)(C)C)[C@@](O)(C(F)(F)F)[C@H]2C1
InChIInChI=1S/C18H29F3N2O3/c1-7-16(5,6)11-8-9-13-12(10-11)17(25,18(19,20)21)23(22-13)14(24)26-15(2,3)4/h11-12,25H,7-10H2,1-6H3/t11-,12+,17+/m1/s1
InChIKeyRSQHNRCEXYEWSP-PEBVRCNWSA-N
XLogP4.70
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate with MolForge

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Related Compounds

ethyl (3R,3aR,5S)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126348653
[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-fluorophenyl)methanone
CID 126366572
[(3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 126358179
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methylphenyl)methanone
CID 126356745
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-hydroxyphenyl)methanone
CID 126355980
[(3R,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 126347229
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 126366364
ethyl (3S,3aS,5S)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate
CID 126061763
1-[(3R,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100000
[(3S,3aS,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-chlorophenyl)methanone
CID 126106546
[(3R,3aR,5R)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 126107562
tert-butyl 3-cyclohexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carboxylate
CID 5136387

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The IUPAC name of tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate (CID 126366961) is tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The canonical SMILES for tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate is CCC(C)(C)[C@@H]1CCC2=NN(C(=O)OC(C)(C)C)[C@@](O)(C(F)(F)F)[C@H]2C1.
What is the InChIKey of tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
The InChIKey is RSQHNRCEXYEWSP-PEBVRCNWSA-N. The full InChI is InChI=1S/C18H29F3N2O3/c1-7-16(5,6)11-8-9-13-12(10-11)17(25,18(19,20)21)23(22-13)14(24)26-15(2,3)4/h11-12,25H,7-10H2,1-6H3/t11-,12+,17+/m1/s1.
What are the key properties of tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate?
tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate has a molecular weight of 378.44 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,3aS,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carboxylate is sourced from PubChem (CID 126366961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).