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

C11H17NO4 — CID 59110721

IUPAC(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@]12C(=O)O[C@H]1[C@@H](C)C(=O)N2C
InChIInChI=1S/C11H17NO4/c1-5(2)7(13)11-8(16-10(11)15)6(3)9(14)12(11)4/h5-8,13H,1-4H3/t6-,7+,8+,11-/m1/s1
InChIKeyWHVJRESBTLSKHF-OFHVYEONSA-N
MW227.26 g/mol
LogP-0.22
Rot. Bonds2

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

(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59110721) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59110721
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@]12C(=O)O[C@H]1[C@@H](C)C(=O)N2C
InChIInChI=1S/C11H17NO4/c1-5(2)7(13)11-8(16-10(11)15)6(3)9(14)12(11)4/h5-8,13H,1-4H3/t6-,7+,8+,11-/m1/s1
InChIKeyWHVJRESBTLSKHF-OFHVYEONSA-N
XLogP-0.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-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
(1S,4R,5S)-1-[(1S)-1-Hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283415
PS-519
CID 9877196
(4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283414
1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 2779
(4s,5r)-1-(1-Hydroxy-2-methylpropyl)-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 188934
alpha-Methylomuralide
CID 10513481
(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 15283417
beta-Clastolactacystin; beta-Lactacystin; Omuralide
CID 146157377
1-(1-Hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 20728552
beta-Clastolactacystin
CID 91746126
Calisto-lactone
CID 11820527

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59110721) is (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](O)[C@]12C(=O)O[C@H]1[C@@H](C)C(=O)N2C.
What is the InChIKey of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is WHVJRESBTLSKHF-OFHVYEONSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5(2)7(13)11-8(16-10(11)15)6(3)9(14)12(11)4/h5-8,13H,1-4H3/t6-,7+,8+,11-/m1/s1.
What are the key properties of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 227.26 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2,4-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59110721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).