[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate

C20H29NO4 — CID 172949414

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate
SMILESCO/N=C(\c1ccccc1)[C@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H29NO4/c1-13(2)16-11-10-14(3)12-17(16)25-20(23)19(22)18(21-24-4)15-8-6-5-7-9-15/h5-9,13-14,16-17,19,22H,10-12H2,1-4H3/b21-18+/t14-,16+,17-,19+/m1/s1
InChIKeyPEWZISNOXQRJFT-PUSACPGNSA-N
MW347.46 g/mol
LogP3.40
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate (PubChem CID 172949414) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate
PubChem CID172949414
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate
SMILESCO/N=C(\c1ccccc1)[C@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C20H29NO4/c1-13(2)16-11-10-14(3)12-17(16)25-20(23)19(22)18(21-24-4)15-8-6-5-7-9-15/h5-9,13-14,16-17,19,22H,10-12H2,1-4H3/b21-18+/t14-,16+,17-,19+/m1/s1
InChIKeyPEWZISNOXQRJFT-PUSACPGNSA-N
XLogP3.40
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(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
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847
[(5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 91485189
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoate
CID 10151109
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
CID 102316941
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-benzhydryl-3-oxobutanoate
CID 7054395

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate (CID 172949414) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate is CO/N=C(\c1ccccc1)[C@H](O)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate?
The InChIKey is PEWZISNOXQRJFT-PUSACPGNSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13(2)16-11-10-14(3)12-17(16)25-20(23)19(22)18(21-24-4)15-8-6-5-7-9-15/h5-9,13-14,16-17,19,22H,10-12H2,1-4H3/b21-18+/t14-,16+,17-,19+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate has a molecular weight of 347.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3E)-2-hydroxy-3-methoxyimino-3-phenylpropanoate is sourced from PubChem (CID 172949414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).