trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate

C26H34N2O2 — CID 101084760

IUPACtrans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate
SMILESCC(C)C[C@@H]1[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C26H34N2O2/c1-17(2)13-21-23(26(21,15-27)16-28)24(29)30-22-14-18(3)11-12-20(22)25(4,5)19-9-7-6-8-10-19/h6-10,17-18,20-23H,11-14H2,1-5H3/t18-,20-,21-,22-,23-/m1/s1
InChIKeyMNWTXKZSMCFHSK-OKKOYFSCSA-N
MW406.57 g/mol
LogP5.64
Rot. Bonds6

About trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate

trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate (PubChem CID 101084760) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate
PubChem CID101084760
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Nametrans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate
SMILESCC(C)C[C@@H]1[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C26H34N2O2/c1-17(2)13-21-23(26(21,15-27)16-28)24(29)30-22-14-18(3)11-12-20(22)25(4,5)19-9-7-6-8-10-19/h6-10,17-18,20-23H,11-14H2,1-5H3/t18-,20-,21-,22-,23-/m1/s1
InChIKeyMNWTXKZSMCFHSK-OKKOYFSCSA-N
XLogP5.64
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R)-3-phenylbutanoate
CID 134901938
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 101099377

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate (CID 101084760) is trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate is CC(C)C[C@@H]1[C@H](C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)C1(C#N)C#N.
What is the InChIKey of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate?
The InChIKey is MNWTXKZSMCFHSK-OKKOYFSCSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-17(2)13-21-23(26(21,15-27)16-28)24(29)30-22-14-18(3)11-12-20(22)25(4,5)19-9-7-6-8-10-19/h6-10,17-18,20-23H,11-14H2,1-5H3/t18-,20-,21-,22-,23-/m1/s1.
What are the key properties of trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate?
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate has a molecular weight of 406.57 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,3R)-2,2-dicyano-3-(2-methylpropyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 101084760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).