[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate

C20H29NO2 — CID 101214253

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-14(2)18-11-10-15(3)12-19(18)23-20(22)13-21-16(4)17-8-6-5-7-9-17/h5-9,13-16,18-19H,10-12H2,1-4H3/b21-13+/t15-,16-,18+,19-/m1/s1
InChIKeyHVKJNWWQZKXLHW-OHZFGSDYSA-N
MW315.46 g/mol
LogP4.82
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate (PubChem CID 101214253) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate
PubChem CID101214253
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=N/[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-14(2)18-11-10-15(3)12-19(18)23-20(22)13-21-16(4)17-8-6-5-7-9-17/h5-9,13-16,18-19H,10-12H2,1-4H3/b21-13+/t15-,16-,18+,19-/m1/s1
InChIKeyHVKJNWWQZKXLHW-OHZFGSDYSA-N
XLogP4.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate 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

[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-oxo-2,3-diphenylpropanoate
CID 124767999
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-enoate
CID 71371222
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-oxoacetate;hydrate
CID 22831495

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate (CID 101214253) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=N/[C@H](C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate?
The InChIKey is HVKJNWWQZKXLHW-OHZFGSDYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14(2)18-11-10-15(3)12-19(18)23-20(22)13-21-16(4)17-8-6-5-7-9-17/h5-9,13-16,18-19H,10-12H2,1-4H3/b21-13+/t15-,16-,18+,19-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate has a molecular weight of 315.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R)-1-phenylethyl]iminoacetate is sourced from PubChem (CID 101214253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).