[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate

C20H26F2O2 — CID 141043750

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H26F2O2/c1-12(2)15-6-4-13(3)10-18(15)24-19(23)20(8-9-20)14-5-7-16(21)17(22)11-14/h5,7,11-13,15,18H,4,6,8-10H2,1-3H3/t13-,15+,18-/m1/s1
InChIKeyYMVWSYFTKGDTJX-QIIPPGSGSA-N
MW336.42 g/mol
LogP5.00
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate (PubChem CID 141043750) has the molecular formula C20H26F2O2 and a molecular weight of 336.42 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate
PubChem CID141043750
Molecular FormulaC20H26F2O2
Molecular Weight336.42 g/mol
Exact Mass336.19
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H26F2O2/c1-12(2)15-6-4-13(3)10-18(15)24-19(23)20(8-9-20)14-5-7-16(21)17(22)11-14/h5,7,11-13,15,18H,4,6,8-10H2,1-3H3/t13-,15+,18-/m1/s1
InChIKeyYMVWSYFTKGDTJX-QIIPPGSGSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
CID 72786069
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 1-fluoro-2,3-dihydroindene-1-carboxylate
CID 101266387
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-4-methylcyclohexane-1-carboxylate
CID 63540758
(5-methyl-2-propan-2-ylcyclohexyl) 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433854
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
trans-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,3S)-1,2,2,3-tetramethylcyclopentane-1-carboxylate
CID 124527978
(5-methyl-2-propan-2-ylcyclohexyl) 1-amino-3-methylcyclohexane-1-carboxylate
CID 63542015
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) N-(4-chlorophenyl)carbamate
CID 18370052
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate (CID 141043750) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is YMVWSYFTKGDTJX-QIIPPGSGSA-N. The full InChI is InChI=1S/C20H26F2O2/c1-12(2)15-6-4-13(3)10-18(15)24-19(23)20(8-9-20)14-5-7-16(21)17(22)11-14/h5,7,11-13,15,18H,4,6,8-10H2,1-3H3/t13-,15+,18-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 336.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-(3,4-difluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 141043750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).