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

C13H21NO4 — CID 59712971

IUPAC(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCC1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@]12C
InChIInChI=1S/C13H21NO4/c1-5-6-8-10(16)14-13(9(15)7(2)3)11(17)18-12(8,13)4/h7-9,15H,5-6H2,1-4H3,(H,14,16)/t8?,9-,12-,13-/m0/s1
InChIKeyCQYLFCGLFXBZSZ-GRTDBCGZSA-N
MW255.31 g/mol
LogP0.60
Rot. Bonds4

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

(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59712971) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59712971
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCCCC1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@]12C
InChIInChI=1S/C13H21NO4/c1-5-6-8-10(16)14-13(9(15)7(2)3)11(17)18-12(8,13)4/h7-9,15H,5-6H2,1-4H3,(H,14,16)/t8?,9-,12-,13-/m0/s1
InChIKeyCQYLFCGLFXBZSZ-GRTDBCGZSA-N
XLogP0.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

clasto-Lactacystin beta-lactone
CID 9794358
Salinosporamide B
CID 11173518
(1S,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283415
Cinnabaramide A
CID 9862556
Antiprotealide
CID 11173422
Fluorosalinosporamide
CID 24882226
Salinosporamide E
CID 11346897
Salinosporamide D
CID 16118709
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 11243977
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopentyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 24863271
Salinosporamide X6
CID 44475406
Salinosporamide X3
CID 44475407

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59712971) is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CCCC1C(=O)N[C@@]2([C@@H](O)C(C)C)C(=O)O[C@@]12C.
What is the InChIKey of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is CQYLFCGLFXBZSZ-GRTDBCGZSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-8-10(16)14-13(9(15)7(2)3)11(17)18-12(8,13)4/h7-9,15H,5-6H2,1-4H3,(H,14,16)/t8?,9-,12-,13-/m0/s1.
What are the key properties of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 255.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-5-methyl-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59712971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).