[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate

C20H27FO2 — CID 101266387

IUPAC[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1(F)CCc2ccccc21
InChIInChI=1S/C20H27FO2/c1-13(2)16-9-8-14(3)12-18(16)23-19(22)20(21)11-10-15-6-4-5-7-17(15)20/h4-7,13-14,16,18H,8-12H2,1-3H3/t14-,16+,18-,20?/m0/s1
InChIKeyYRZBXCHXWUVYFH-KVJROMBCSA-N
MW318.43 g/mol
LogP4.80
Rot. Bonds3

About [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate (PubChem CID 101266387) has the molecular formula C20H27FO2 and a molecular weight of 318.43 g/mol. Its IUPAC name is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate.

Molecular Properties

Compound Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
PubChem CID101266387
Molecular FormulaC20H27FO2
Molecular Weight318.43 g/mol
Exact Mass318.20
IUPAC Name[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1(F)CCc2ccccc21
InChIInChI=1S/C20H27FO2/c1-13(2)16-9-8-14(3)12-18(16)23-19(22)20(21)11-10-15-6-4-5-7-17(15)20/h4-7,13-14,16,18H,8-12H2,1-3H3/t14-,16+,18-,20?/m0/s1
InChIKeyYRZBXCHXWUVYFH-KVJROMBCSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-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

[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3S)-3-fluoro-2-oxopiperidine-3-carboxylate
CID 71254298
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-3-oxo-2-phenyl-1H-indene-2-carboxylate
CID 101042384
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate
CID 141043750
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate?
The IUPAC name of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate (CID 101266387) is [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate.
What is the SMILES notation for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate?
The canonical SMILES for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1(F)CCc2ccccc21.
What is the InChIKey of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate?
The InChIKey is YRZBXCHXWUVYFH-KVJROMBCSA-N. The full InChI is InChI=1S/C20H27FO2/c1-13(2)16-9-8-14(3)12-18(16)23-19(22)20(21)11-10-15-6-4-5-7-17(15)20/h4-7,13-14,16,18H,8-12H2,1-3H3/t14-,16+,18-,20?/m0/s1.
What are the key properties of [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate?
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate has a molecular weight of 318.43 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 101266387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).