[(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

C25H35NO5 — CID 14041921

IUPAC[(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
SMILESCC(=O)N1[C@@H]2O[C@](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)(c3ccccc3)[C@@H]2OC1(C)C
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)26(17(4)27)24(5,6)30-21/h7-11,15-16,19-22H,12-14H2,1-6H3/t16-,19+,20-,21-,22-,25-/m1/s1
InChIKeyZFQZULUORGJKLS-UXWHTCSHSA-N
MW429.56 g/mol
LogP4.23
Rot. Bonds4

About [(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

[(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 (PubChem CID 14041921) 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] (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-propan-2-ylcyclohexyl] (1S,5R,7R)-4-acetyl-3,3-dimethyl-7-phenyl-2,6-dioxa-4-azabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID14041921
Molecular FormulaC25H35NO5
Molecular Weight429.56 g/mol
Exact Mass429.25
IUPAC Name[(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
SMILESCC(=O)N1[C@@H]2O[C@](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)(c3ccccc3)[C@@H]2OC1(C)C
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)26(17(4)27)24(5,6)30-21/h7-11,15-16,19-22H,12-14H2,1-6H3/t16-,19+,20-,21-,22-,25-/m1/s1
InChIKeyZFQZULUORGJKLS-UXWHTCSHSA-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] (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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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
tert-butyl (3S,4R)-3-[(2S)-butan-2-yl]-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-phenylmethoxypropyl]pyrrolidin-1-yl]-6-oxohexanoate
CID 170255328
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
(1R,6R,7R,13R,15S,19R)-19-methoxy-18,18-dimethyl-7-(phenylmethoxymethyl)-5,9,12-trioxa-3-azatetracyclo[13.2.1.13,6.01,13]nonadecane-2,4,8-trione
CID 11027338
tert-butyl (2S,3R,4S)-2-nonyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11103357
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate
CID 11730934
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-(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)N1[C@@H]2O[C@](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)(c3ccccc3)[C@@H]2OC1(C)C.
What is the InChIKey of [(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?
The InChIKey is ZFQZULUORGJKLS-UXWHTCSHSA-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)26(17(4)27)24(5,6)30-21/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] (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-propan-2-ylcyclohexyl] (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 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] (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 14041921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).