tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate

C20H25F3O3 — CID 102485623

IUPACtert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESC=C(C)C[C@]1(O)c2ccc(C)cc2C[C@@]1(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H25F3O3/c1-12(2)10-19(25)15-8-7-13(3)9-14(15)11-18(19,20(21,22)23)16(24)26-17(4,5)6/h7-9,25H,1,10-11H2,2-6H3/t18-,19-/m0/s1
InChIKeyAHHIQWNCQNCIJP-OALUTQOASA-N
MW370.41 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate

tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate (PubChem CID 102485623) has the molecular formula C20H25F3O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate
PubChem CID102485623
Molecular FormulaC20H25F3O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nametert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate
SMILESC=C(C)C[C@]1(O)c2ccc(C)cc2C[C@@]1(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H25F3O3/c1-12(2)10-19(25)15-8-7-13(3)9-14(15)11-18(19,20(21,22)23)16(24)26-17(4,5)6/h7-9,25H,1,10-11H2,2-6H3/t18-,19-/m0/s1
InChIKeyAHHIQWNCQNCIJP-OALUTQOASA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]acetate
CID 59492529
Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-hydroxy-2-indanecarboxylate
CID 382682
Methyl 2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-hydroxy-1,2,3,6,7,8-hexahydro-as-indacene-2-carboxylate
CID 385704
methyl 2-benzyl-1-hydroxy-3,5,6,7-tetrahydro-1H-s-indacene-2-carboxylate
CID 385702
Methyl 2-benzyl-1-hydroxy-2-indanecarboxylate
CID 385706
2-[9-Hydroxy-9-(trifluoromethyl)fluoren-2-yl]acetic acid
CID 59492742
(9aR)-3,3,7-trimethyl-9a-(trifluoromethyl)-9H-indeno[2,1-c]pyran-1-one
CID 102485619
ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 134965325
ethyl 2,2-difluoro-2-[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 139190863
ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 155932128
2-(9-Hydroxyfluoren-9-yl)-2-methylpropanoic acid
CID 12570469
3-Hydroxy-2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 62396669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate (CID 102485623) is tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate is C=C(C)C[C@]1(O)c2ccc(C)cc2C[C@@]1(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate?
The InChIKey is AHHIQWNCQNCIJP-OALUTQOASA-N. The full InChI is InChI=1S/C20H25F3O3/c1-12(2)10-19(25)15-8-7-13(3)9-14(15)11-18(19,20(21,22)23)16(24)26-17(4,5)6/h7-9,25H,1,10-11H2,2-6H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate?
tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-hydroxy-6-methyl-3-(2-methylprop-2-enyl)-2-(trifluoromethyl)-1H-indene-2-carboxylate is sourced from PubChem (CID 102485623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).