(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one

C14H17NO4 — CID 102040133

IUPAC(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
SMILESC[C@]1(O)C[C@@H](O)[C@@H]2[C@H](O1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-14(18)7-10(16)11-12(19-14)13(17)15(11)8-9-5-3-2-4-6-9/h2-6,10-12,16,18H,7-8H2,1H3/t10-,11-,12+,14-/m1/s1
InChIKeyFTSSDODOHDHTAU-NRWUCQMLSA-N
MW263.29 g/mol
LogP0.26
Rot. Bonds2

About (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one

(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one (PubChem CID 102040133) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
PubChem CID102040133
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
SMILESC[C@]1(O)C[C@@H](O)[C@@H]2[C@H](O1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-14(18)7-10(16)11-12(19-14)13(17)15(11)8-9-5-3-2-4-6-9/h2-6,10-12,16,18H,7-8H2,1H3/t10-,11-,12+,14-/m1/s1
InChIKeyFTSSDODOHDHTAU-NRWUCQMLSA-N
XLogP0.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one with MolForge

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Related Compounds

(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
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CID 156527480
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
(3S,4S)-4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-benzyl-3-hydroxyazetidin-2-one
CID 10712765
1-benzyl-3,3-difluoro-5-hydroxypyrrolidin-2-one
CID 101435027
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101352967
1-benzyl-5,5-dimethyl-3-(trimethyl-λ4-sulfanyl)pyrrolidin-2-one
CID 146176601
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
1-benzyl-3,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 134349532
(3R,4S)-1-benzyl-4-hydroxy-3,5,5-trimethylpiperidin-2-one
CID 102330721
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one (CID 102040133) is (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one is C[C@]1(O)C[C@@H](O)[C@@H]2[C@H](O1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one?
The InChIKey is FTSSDODOHDHTAU-NRWUCQMLSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(18)7-10(16)11-12(19-14)13(17)15(11)8-9-5-3-2-4-6-9/h2-6,10-12,16,18H,7-8H2,1H3/t10-,11-,12+,14-/m1/s1.
What are the key properties of (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one?
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one has a molecular weight of 263.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 102040133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).