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

C10H15NO4 — CID 15283417

IUPAC(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@@H](O)[C@]12NC(=O)[C@H](C)[C@H]1OC2=O
InChIInChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6-,7-,10+/m1/s1
InChIKeyFWPWHHUJACGNMZ-IBNKKVAHSA-N
MW213.23 g/mol
LogP-0.57
Rot. Bonds2

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

(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 15283417) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID15283417
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@@H](O)[C@]12NC(=O)[C@H](C)[C@H]1OC2=O
InChIInChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6-,7-,10+/m1/s1
InChIKeyFWPWHHUJACGNMZ-IBNKKVAHSA-N
XLogP-0.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
Antiprotealide
CID 11173422
(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
Salinosporamide X5
CID 44475408
(1R,4R,5S)-4-(2-chloroethyl)-1-[(S)-cyclopropyl(hydroxy)methyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 72724804
2-[(1R,4R,5S)-1-[(S)-cyclohexyl(hydroxy)methyl]-5-methyl-3,7-dioxo-6-oxa-2-azabicyclo[3.2.0]heptan-4-yl]acetaldehyde
CID 72724806
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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 15283417) is (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@@H](O)[C@]12NC(=O)[C@H](C)[C@H]1OC2=O.
What is the InChIKey of (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is FWPWHHUJACGNMZ-IBNKKVAHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-4(2)6(12)10-7(15-9(10)14)5(3)8(13)11-10/h4-7,12H,1-3H3,(H,11,13)/t5-,6-,7-,10+/m1/s1.
What are the key properties of (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 213.23 g/mol, XLogP of -0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-1-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 15283417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).