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

C23H33NO3 — CID 134955367

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate
SMILESC=C[C@@H](CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C23H33NO3/c1-5-19(24-23(26)18-9-7-6-8-10-18)12-14-22(25)27-21-15-17(4)11-13-20(21)16(2)3/h5-10,16-17,19-21H,1,11-15H2,2-4H3,(H,24,26)/t17-,19+,20+,21-/m1/s1
InChIKeyIVVQDNKLDXTRJI-BVOGOJNSSA-N
MW371.52 g/mol
LogP4.76
Rot. Bonds8

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate (PubChem CID 134955367) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate
PubChem CID134955367
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate
SMILESC=C[C@@H](CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C23H33NO3/c1-5-19(24-23(26)18-9-7-6-8-10-18)12-14-22(25)27-21-15-17(4)11-13-20(21)16(2)3/h5-10,16-17,19-21H,1,11-15H2,2-4H3,(H,24,26)/t17-,19+,20+,21-/m1/s1
InChIKeyIVVQDNKLDXTRJI-BVOGOJNSSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate (CID 134955367) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate is C=C[C@@H](CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)NC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate?
The InChIKey is IVVQDNKLDXTRJI-BVOGOJNSSA-N. The full InChI is InChI=1S/C23H33NO3/c1-5-19(24-23(26)18-9-7-6-8-10-18)12-14-22(25)27-21-15-17(4)11-13-20(21)16(2)3/h5-10,16-17,19-21H,1,11-15H2,2-4H3,(H,24,26)/t17-,19+,20+,21-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-benzamidohex-5-enoate has a molecular weight of 371.52 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 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] (4R)-4-benzamidohex-5-enoate is sourced from PubChem (CID 134955367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).