(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C16H19NO4 — CID 10589506

IUPAC(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)[C@H](Cc3ccccc3)[C@@H]1OC2=O
InChIInChI=1S/C16H19NO4/c1-9(2)12(18)16-13(21-15(16)20)11(14(19)17-16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8H2,1-2H3,(H,17,19)/t11-,12+,13+,16-/m1/s1
InChIKeyNGJPGULKWCFREN-LMOYCYGVSA-N
MW289.33 g/mol
LogP0.66
Rot. Bonds4

About (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 10589506) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID10589506
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)[C@H](Cc3ccccc3)[C@@H]1OC2=O
InChIInChI=1S/C16H19NO4/c1-9(2)12(18)16-13(21-15(16)20)11(14(19)17-16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8H2,1-2H3,(H,17,19)/t11-,12+,13+,16-/m1/s1
InChIKeyNGJPGULKWCFREN-LMOYCYGVSA-N
XLogP0.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

Analyze (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione with MolForge

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Related Compounds

(6S)-6-benzyl-3,3-dimethylmorpholine-2,5-dione
CID 139058219
diiodovanadium;(1R,4R,5S)-1-(1-hydroxyethyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 158193630
3-benzyl-4-methylazetidin-2-one
CID 55255467
(1R,5R)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-phenoxy-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 25024598
benzyl (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 58610455
(2E,5S)-2-(2-oxo-4-phenylbutylidene)-5-propan-2-yl-1,3-oxazolidin-4-one
CID 155548250
(3S,3aS,6aR)-6a-hydroxy-3-(2-phenylethyl)-1,3,3a,4,5,6-hexahydrocyclopenta[b]pyrrol-2-one
CID 14202075
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
6-benzyl-3,3-dimethyl-1-propan-2-ylpiperazine-2,5-dione
CID 64902180
(3S,4S)-3-benzyl-4-propylazetidin-2-one
CID 11820200
2-[(3R,4R)-4-benzyl-5-oxopyrrolidin-3-yl]-2-oxo-N-propan-2-yloxyacetamide
CID 154608643

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 10589506) is (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](O)[C@@]12NC(=O)[C@H](Cc3ccccc3)[C@@H]1OC2=O.
What is the InChIKey of (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is NGJPGULKWCFREN-LMOYCYGVSA-N. The full InChI is InChI=1S/C16H19NO4/c1-9(2)12(18)16-13(21-15(16)20)11(14(19)17-16)8-10-6-4-3-5-7-10/h3-7,9,11-13,18H,8H2,1-2H3,(H,17,19)/t11-,12+,13+,16-/m1/s1.
What are the key properties of (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 289.33 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-benzyl-1-[(1S)-1-hydroxy-2-methylpropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 10589506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).