[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate

C22H33NO3 — CID 25150173

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate
SMILESC=CC[C@H](Nc1ccccc1OC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H33NO3/c1-6-9-19(23-18-10-7-8-11-20(18)25-5)22(24)26-21-14-16(4)12-13-17(21)15(2)3/h6-8,10-11,15-17,19,21,23H,1,9,12-14H2,2-5H3/t16-,17+,19+,21-/m1/s1
InChIKeyHOQGIIPVZOZLBP-QRKMNUTDSA-N
MW359.51 g/mol
LogP5.06
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate (PubChem CID 25150173) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate
PubChem CID25150173
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate
SMILESC=CC[C@H](Nc1ccccc1OC)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C22H33NO3/c1-6-9-19(23-18-10-7-8-11-20(18)25-5)22(24)26-21-14-16(4)12-13-17(21)15(2)3/h6-8,10-11,15-17,19,21,23H,1,9,12-14H2,2-5H3/t16-,17+,19+,21-/m1/s1
InChIKeyHOQGIIPVZOZLBP-QRKMNUTDSA-N
XLogP5.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-methoxyphenyl)-N-methylcarbamate
CID 58534396
[2-methoxy-6-[3-methoxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxyphenyl]phenyl] [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonate
CID 11433475
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-benzamido-3-phenylpropanoate
CID 101139748
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230407
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-(2-nitroanilino)propanoate
CID 129230404
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-hydroxy-2-phenylacetate
CID 124836317
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(2-methoxyphenyl)-phenylphosphanyl]acetate
CID 154718116
[(2R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methyl-3-phenylbutanoate
CID 59897726
(5-methyl-2-propan-2-ylcyclohexyl) 3-oxo-2,3-diphenylpropanoate
CID 2750815
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate (CID 25150173) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate is C=CC[C@H](Nc1ccccc1OC)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)-2-(2-methoxyanilino)pent-4-enoate?
The InChIKey is HOQGIIPVZOZLBP-QRKMNUTDSA-N. The full InChI is InChI=1S/C22H33NO3/c1-6-9-19(23-18-10-7-8-11-20(18)25-5)22(24)26-21-14-16(4)12-13-17(21)15(2)3/h6-8,10-11,15-17,19,21,23H,1,9,12-14H2,2-5H3/t16-,17+,19+,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate has a molecular weight of 359.51 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-(2-methoxyanilino)pent-4-enoate is sourced from PubChem (CID 25150173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).