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

C25H35NO6 — CID 14041954

IUPAC2-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
SMILESCOC(=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/C25H35NO6/c1-15(2)18-13-12-16(3)14-19(18)30-22(27)25(17-10-8-7-9-11-17)20-21(32-25)31-24(4,5)26(20)23(28)29-6/h7-11,15-16,18-21H,12-14H2,1-6H3/t16-,18+,19-,20+,21+,25+/m1/s1
InChIKeyAMLZDFVUSYPIGP-GLYJAGPZSA-N
MW445.56 g/mol
LogP4.45
Rot. Bonds4

About 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

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 (PubChem CID 14041954) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID14041954
Molecular FormulaC25H35NO6
Molecular Weight445.56 g/mol
Exact Mass445.25
IUPAC Name2-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
SMILESCOC(=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/C25H35NO6/c1-15(2)18-13-12-16(3)14-19(18)30-22(27)25(17-10-8-7-9-11-17)20-21(32-25)31-24(4,5)26(20)23(28)29-6/h7-11,15-16,18-21H,12-14H2,1-6H3/t16-,18+,19-,20+,21+,25+/m1/s1
InChIKeyAMLZDFVUSYPIGP-GLYJAGPZSA-N
XLogP4.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041917
[(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=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 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?
The InChIKey is AMLZDFVUSYPIGP-GLYJAGPZSA-N. The full InChI is InChI=1S/C25H35NO6/c1-15(2)18-13-12-16(3)14-19(18)30-22(27)25(17-10-8-7-9-11-17)20-21(32-25)31-24(4,5)26(20)23(28)29-6/h7-11,15-16,18-21H,12-14H2,1-6H3/t16-,18+,19-,20+,21+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 445.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 14041954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).