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

C9H13NO3 — CID 58610446

IUPAC(5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)CC12NC(=O)C[C@@H]1OC2=O
InChIInChI=1S/C9H13NO3/c1-5(2)4-9-6(13-8(9)12)3-7(11)10-9/h5-6H,3-4H2,1-2H3,(H,10,11)/t6-,9?/m0/s1
InChIKeyZUDVFGRDFPQQBF-AADKRJSRSA-N
MW183.21 g/mol
LogP0.22
Rot. Bonds2

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

(5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58610446) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58610446
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)CC12NC(=O)C[C@@H]1OC2=O
InChIInChI=1S/C9H13NO3/c1-5(2)4-9-6(13-8(9)12)3-7(11)10-9/h5-6H,3-4H2,1-2H3,(H,10,11)/t6-,9?/m0/s1
InChIKeyZUDVFGRDFPQQBF-AADKRJSRSA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(1R,4R,5S)-4-methyl-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 10584077
1-(1-Hydroxy-2-methylpropyl)-4-propyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 20728552
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 25024401

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 58610446) is (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)CC12NC(=O)C[C@@H]1OC2=O.
What is the InChIKey of (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is ZUDVFGRDFPQQBF-AADKRJSRSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(2)4-9-6(13-8(9)12)3-7(11)10-9/h5-6H,3-4H2,1-2H3,(H,10,11)/t6-,9?/m0/s1.
What are the key properties of (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 183.21 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(2-methylpropyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58610446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).