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

C25H35NO5 — CID 14041917

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCC(=O)N1[C@H]2[C@@H](OC1(C)C)O[C@@]2(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H35NO5/c1-15(2)19-13-12-16(3)14-20(19)29-23(28)25(18-10-8-7-9-11-18)21-22(31-25)30-24(5,6)26(21)17(4)27/h7-11,15-16,19-22H,12-14H2,1-6H3/t16-,19+,20-,21+,22+,25+/m1/s1
InChIKeySHDCBHVPXKZONJ-FQGMMHDUSA-N
MW429.56 g/mol
LogP4.23
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 14041917) has the molecular formula C25H35NO5 and a molecular weight of 429.56 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID14041917
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCC(=O)N1[C@H]2[C@@H](OC1(C)C)O[C@@]2(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1
InChIInChI=1S/C25H35NO5/c1-15(2)19-13-12-16(3)14-20(19)29-23(28)25(18-10-8-7-9-11-18)21-22(31-25)30-24(5,6)26(21)17(4)27/h7-11,15-16,19-22H,12-14H2,1-6H3/t16-,19+,20-,21+,22+,25+/m1/s1
InChIKeySHDCBHVPXKZONJ-FQGMMHDUSA-N
XLogP4.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl (1R,5S,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 640403
methyl (1R,5R,7R)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 640404
Methyl 2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041908
Methyl 4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041912
3-O-tert-butyl 5-O-(4-oxo-4-phenylmethoxybutyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10052294
methyl (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041913
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041921
[(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
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041944
2-O-methyl 7-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-2,7-dicarboxylate
CID 14041954
methyl (1S,5S,7R)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 21574629
dimethyl (1S,5S,7R)-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-2,7-dicarboxylate
CID 21574632

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate (CID 14041917) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate is CC(=O)N1[C@H]2[C@@H](OC1(C)C)O[C@@]2(C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The InChIKey is SHDCBHVPXKZONJ-FQGMMHDUSA-N. The full InChI is InChI=1S/C25H35NO5/c1-15(2)19-13-12-16(3)14-20(19)29-23(28)25(18-10-8-7-9-11-18)21-22(31-25)30-24(5,6)26(21)17(4)27/h7-11,15-16,19-22H,12-14H2,1-6H3/t16-,19+,20-,21+,22+,25+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 4.23, 4 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-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 14041917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).