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

C18H23NO5 — CID 10759057

IUPACmethyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-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(C)O
InChIInChI=1S/C18H23NO5/c1-17(2)13-12(24-10-11-8-6-5-7-9-11)15(20)19(13)14(16(21)23-4)18(17,3)22/h5-9,12-14,22H,10H2,1-4H3/t12-,13+,14+,18-/m0/s1
InChIKeyGCMXIPMHUNWFDB-LWGWVAHUSA-N
MW333.38 g/mol
LogP1.12
Rot. Bonds4

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

methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10759057) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10759057
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namemethyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-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(C)O
InChIInChI=1S/C18H23NO5/c1-17(2)13-12(24-10-11-8-6-5-7-9-11)15(20)19(13)14(16(21)23-4)18(17,3)22/h5-9,12-14,22H,10H2,1-4H3/t12-,13+,14+,18-/m0/s1
InChIKeyGCMXIPMHUNWFDB-LWGWVAHUSA-N
XLogP1.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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 3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14891726
benzyl (2R,3E,5R)-3-(2-methoxy-2-oxoethylidene)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15016661
benzyl 6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18396136
benzyl (5S,6R)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22812291
benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22812292
benzyl (2S,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22812293
benzyl (5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22812294

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10759057) is methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-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(C)O.
What is the InChIKey of methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is GCMXIPMHUNWFDB-LWGWVAHUSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2)13-12(24-10-11-8-6-5-7-9-11)15(20)19(13)14(16(21)23-4)18(17,3)22/h5-9,12-14,22H,10H2,1-4H3/t12-,13+,14+,18-/m0/s1.
What are the key properties of methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,3R,5S,6S)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 1.12, 4 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-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10759057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).