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

C11H17NO3 — CID 58610448

IUPAC(4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](C)C12NC(=O)[C@H](C)C1OC2=O
InChIInChI=1S/C11H17NO3/c1-5(2)7(4)11-8(15-10(11)14)6(3)9(13)12-11/h5-8H,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1
InChIKeyPCXLUUXRFPBSEU-GIFGPCTOSA-N
MW211.26 g/mol
LogP0.71
Rot. Bonds2

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

(4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 58610448) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID58610448
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](C)C12NC(=O)[C@H](C)C1OC2=O
InChIInChI=1S/C11H17NO3/c1-5(2)7(4)11-8(15-10(11)14)6(3)9(13)12-11/h5-8H,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1
InChIKeyPCXLUUXRFPBSEU-GIFGPCTOSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.71
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 (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 58610448) is (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](C)C12NC(=O)[C@H](C)C1OC2=O.
What is the InChIKey of (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is PCXLUUXRFPBSEU-GIFGPCTOSA-N. The full InChI is InChI=1S/C11H17NO3/c1-5(2)7(4)11-8(15-10(11)14)6(3)9(13)12-11/h5-8H,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1.
What are the key properties of (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 211.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-1-[(2S)-3-methylbutan-2-yl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 58610448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).