methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H25NO5 — CID 10668399

IUPACmethyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1N2C(=O)[C@@H](OCc3ccccc3)[C@@H]2C(C)(C)[C@]1(O)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-22(2)18-17(29-14-15-10-6-4-7-11-15)20(25)24(18)19(21(26)28-3)23(22,27)16-12-8-5-9-13-16/h4-13,17-19,27H,14H2,1-3H3/t17-,18+,19+,23-/m0/s1
InChIKeyNGTGGIOUDOTHIU-LVBDUCALSA-N
MW395.46 g/mol
LogP2.25
Rot. Bonds5

About methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10668399) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10668399
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Namemethyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1N2C(=O)[C@@H](OCc3ccccc3)[C@@H]2C(C)(C)[C@]1(O)c1ccccc1
InChIInChI=1S/C23H25NO5/c1-22(2)18-17(29-14-15-10-6-4-7-11-15)20(25)24(18)19(21(26)28-3)23(22,27)16-12-8-5-9-13-16/h4-13,17-19,27H,14H2,1-3H3/t17-,18+,19+,23-/m0/s1
InChIKeyNGTGGIOUDOTHIU-LVBDUCALSA-N
XLogP2.25
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

[(S)-[(2R,3R,4R)-4-hydroxy-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]-phenylmethyl] acetate
CID 101555335
(2S,3S,5R,6R)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836586
(2S,3S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptan-7-one
CID 134836587
3-Hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
CID 134867080
(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
CID 135009194
benzhydryl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 9821919
(5R, 6S) benzyl 6-[(R)-1-hydroxyethyl]-1-azabicyclo[3.2.0]heptan-3,7-dione-2-carboxylate
CID 12848997
Benzyl 6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]heptane-3,7-dione-2-carboxylate
CID 12848998
benzyl 6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18396136
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-2-phenylmethoxyethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67901492
Benzhydryl 1-Hydroxy-2-methylcarbapenam-3-carboxylate
CID 70507453
2,2-dimethylpropanoyloxymethyl (5S,6S)-4-hydroxy-3-methyl-7-oxo-6-(1-phenylmethoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70507497

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10668399) is methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@H]1N2C(=O)[C@@H](OCc3ccccc3)[C@@H]2C(C)(C)[C@]1(O)c1ccccc1.
What is the InChIKey of methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is NGTGGIOUDOTHIU-LVBDUCALSA-N. The full InChI is InChI=1S/C23H25NO5/c1-22(2)18-17(29-14-15-10-6-4-7-11-15)20(25)24(18)19(21(26)28-3)23(22,27)16-12-8-5-9-13-16/h4-13,17-19,27H,14H2,1-3H3/t17-,18+,19+,23-/m0/s1.
What are the key properties of methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5S,6S)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10668399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).