[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate

C27H34N2O2 — CID 134927344

IUPAC[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate
SMILESCc1ccc(C#N)cc1[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1[C@H](C)c1ccccc1)N(C)C
InChIInChI=1S/C27H34N2O2/c1-18-11-14-23(20(3)22-9-7-6-8-10-22)25(15-18)31-27(30)26(29(4)5)24-16-21(17-28)13-12-19(24)2/h6-10,12-13,16,18,20,23,25-26H,11,14-15H2,1-5H3/t18-,20-,23+,25-,26+/m1/s1
InChIKeyAQDJVBYNLXHKIZ-JBTSLTGWSA-N
MW418.58 g/mol
LogP5.62
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate

[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate (PubChem CID 134927344) has the molecular formula C27H34N2O2 and a molecular weight of 418.58 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate
PubChem CID134927344
Molecular FormulaC27H34N2O2
Molecular Weight418.58 g/mol
Exact Mass418.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate
SMILESCc1ccc(C#N)cc1[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1[C@H](C)c1ccccc1)N(C)C
InChIInChI=1S/C27H34N2O2/c1-18-11-14-23(20(3)22-9-7-6-8-10-22)25(15-18)31-27(30)26(29(4)5)24-16-21(17-28)13-12-19(24)2/h6-10,12-13,16,18,20,23,25-26H,11,14-15H2,1-5H3/t18-,20-,23+,25-,26+/m1/s1
InChIKeyAQDJVBYNLXHKIZ-JBTSLTGWSA-N
XLogP5.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate (CID 134927344) is [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate is Cc1ccc(C#N)cc1[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1[C@H](C)c1ccccc1)N(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate?
The InChIKey is AQDJVBYNLXHKIZ-JBTSLTGWSA-N. The full InChI is InChI=1S/C27H34N2O2/c1-18-11-14-23(20(3)22-9-7-6-8-10-22)25(15-18)31-27(30)26(29(4)5)24-16-21(17-28)13-12-19(24)2/h6-10,12-13,16,18,20,23,25-26H,11,14-15H2,1-5H3/t18-,20-,23+,25-,26+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate?
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate has a molecular weight of 418.58 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(5-cyano-2-methylphenyl)-2-(dimethylamino)acetate is sourced from PubChem (CID 134927344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).