(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one

C17H23NO4 — CID 135009194

IUPAC(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
SMILESCO[C@@H]1C(=O)N2[C@@H]1C(C)(C(O)c1ccccc1)C(O)C2(C)C
InChIInChI=1S/C17H23NO4/c1-16(2)15(21)17(3,12-11(22-4)14(20)18(12)16)13(19)10-8-6-5-7-9-10/h5-9,11-13,15,19,21H,1-4H3/t11-,12-,13?,15?,17?/m0/s1
InChIKeyLCDQFNBQWWJYSW-CIMBMEOQSA-N
MW305.37 g/mol
LogP1.11
Rot. Bonds3

About (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one

(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 135009194) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID135009194
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one
SMILESCO[C@@H]1C(=O)N2[C@@H]1C(C)(C(O)c1ccccc1)C(O)C2(C)C
InChIInChI=1S/C17H23NO4/c1-16(2)15(21)17(3,12-11(22-4)14(20)18(12)16)13(19)10-8-6-5-7-9-10/h5-9,11-13,15,19,21H,1-4H3/t11-,12-,13?,15?,17?/m0/s1
InChIKeyLCDQFNBQWWJYSW-CIMBMEOQSA-N
XLogP1.11
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 139192787
(2S,3S,5R,6R)-6-(1-ethoxyethyl)-2-(hydroxymethyl)-3-phenylmethoxy-1-azabicyclo[3.2.0]heptan-7-one
CID 90180940
methyl (2S,3R,5S,6R)-3-hydroxy-4,4-dimethyl-7-oxo-3-phenyl-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10620702
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
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
methyl (2S,3R,5S,6R)-3-hydroxy-3,4,4-trimethyl-7-oxo-6-phenylmethoxy-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10854096
[2-(2-Hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 112308190

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one (CID 135009194) is (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one is CO[C@@H]1C(=O)N2[C@@H]1C(C)(C(O)c1ccccc1)C(O)C2(C)C.
What is the InChIKey of (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is LCDQFNBQWWJYSW-CIMBMEOQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)15(21)17(3,12-11(22-4)14(20)18(12)16)13(19)10-8-6-5-7-9-10/h5-9,11-13,15,19,21H,1-4H3/t11-,12-,13?,15?,17?/m0/s1.
What are the key properties of (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one?
(5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 305.37 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-hydroxy-4-[hydroxy(phenyl)methyl]-6-methoxy-2,2,4-trimethyl-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 135009194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).