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

C21H30O2 — CID 101169926

IUPACcis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C21H30O2/c1-13(2)17-10-7-15(4)11-20(17)23-21(22)19-12-18(19)16-8-5-14(3)6-9-16/h5-6,8-9,13,15,17-20H,7,10-12H2,1-4H3/t15-,17+,18+,19+,20-/m1/s1
InChIKeyWYTBAZZBURWXIV-QDGKJQRMSA-N
MW314.47 g/mol
LogP5.10
Rot. Bonds4

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

cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate (PubChem CID 101169926) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
PubChem CID101169926
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Namecis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
SMILESCc1ccc([C@@H]2C[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
InChIInChI=1S/C21H30O2/c1-13(2)17-10-7-15(4)11-20(17)23-21(22)19-12-18(19)16-8-5-14(3)6-9-16/h5-6,8-9,13,15,17-20H,7,10-12H2,1-4H3/t15-,17+,18+,19+,20-/m1/s1
InChIKeyWYTBAZZBURWXIV-QDGKJQRMSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)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
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylphenyl)acetate
CID 23517331
cis-(5-methyl-2-propan-2-ylcyclohexyl) (1S,2R)-1-deuterio-2-phenyl(313C)cyclopropane-1-carboxylate
CID 101412159
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 10360034
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2E)-2-chloro-2-[(4-methylphenyl)hydrazinylidene]acetate
CID 11325590
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3R)-2-phenyloxolane-3-carboxylate
CID 46222270
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 58136656
2-O-methyl 4-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,4-dicarboxylate
CID 101133650
trans-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2S)-2-(1-cyclopropylbenzimidazol-2-yl)cyclopropane-1-carboxylate
CID 142403461

Frequently Asked Questions

What is the IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate (CID 101169926) is cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate is Cc1ccc([C@@H]2C[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1.
What is the InChIKey of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate?
The InChIKey is WYTBAZZBURWXIV-QDGKJQRMSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)17-10-7-15(4)11-20(17)23-21(22)19-12-18(19)16-8-5-14(3)6-9-16/h5-6,8-9,13,15,17-20H,7,10-12H2,1-4H3/t15-,17+,18+,19+,20-/m1/s1.
What are the key properties of cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate?
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101169926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).