[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate

C31H39NO5 — CID 14041929

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCC(=O)N1[C@@H]2O[C@](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)(c3ccccc3)[C@@H]2OC1(C)C
InChIInChI=1S/C31H39NO5/c1-20-17-18-24(29(3,4)22-13-9-7-10-14-22)25(19-20)35-28(34)31(23-15-11-8-12-16-23)26-27(37-31)32(21(2)33)30(5,6)36-26/h7-16,20,24-27H,17-19H2,1-6H3/t20-,24-,25-,26-,27-,31-/m1/s1
InChIKeyCHCLFPFTNLFWKL-BOWHILTNSA-N
MW505.66 g/mol
LogP5.55
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 14041929) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID14041929
Molecular FormulaC31H39NO5
Molecular Weight505.66 g/mol
Exact Mass505.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCC(=O)N1[C@@H]2O[C@](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)(c3ccccc3)[C@@H]2OC1(C)C
InChIInChI=1S/C31H39NO5/c1-20-17-18-24(29(3,4)22-13-9-7-10-14-22)25(19-20)35-28(34)31(23-15-11-8-12-16-23)26-27(37-31)32(21(2)33)30(5,6)36-26/h7-16,20,24-27H,17-19H2,1-6H3/t20-,24-,25-,26-,27-,31-/m1/s1
InChIKeyCHCLFPFTNLFWKL-BOWHILTNSA-N
XLogP5.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate (CID 14041929) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate is CC(=O)N1[C@@H]2O[C@](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)(c3ccccc3)[C@@H]2OC1(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
The InChIKey is CHCLFPFTNLFWKL-BOWHILTNSA-N. The full InChI is InChI=1S/C31H39NO5/c1-20-17-18-24(29(3,4)22-13-9-7-10-14-22)25(19-20)35-28(34)31(23-15-11-8-12-16-23)26-27(37-31)32(21(2)33)30(5,6)36-26/h7-16,20,24-27H,17-19H2,1-6H3/t20-,24-,25-,26-,27-,31-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 14041929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).