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

C10H15NO4 — CID 59110717

IUPAC(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@]12C(=O)O[C@H]1CC(=O)N2C
InChIInChI=1S/C10H15NO4/c1-5(2)8(13)10-6(15-9(10)14)4-7(12)11(10)3/h5-6,8,13H,4H2,1-3H3/t6-,8-,10-/m0/s1
InChIKeyGKTHKWIUZYEQMH-HKPALBBZSA-N
MW213.23 g/mol
LogP-0.47
Rot. Bonds2

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

(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 59110717) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID59110717
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@]12C(=O)O[C@H]1CC(=O)N2C
InChIInChI=1S/C10H15NO4/c1-5(2)8(13)10-6(15-9(10)14)4-7(12)11(10)3/h5-6,8,13H,4H2,1-3H3/t6-,8-,10-/m0/s1
InChIKeyGKTHKWIUZYEQMH-HKPALBBZSA-N
XLogP-0.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 59110717) is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-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]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](O)[C@]12C(=O)O[C@H]1CC(=O)N2C.
What is the InChIKey of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is GKTHKWIUZYEQMH-HKPALBBZSA-N. The full InChI is InChI=1S/C10H15NO4/c1-5(2)8(13)10-6(15-9(10)14)4-7(12)11(10)3/h5-6,8,13H,4H2,1-3H3/t6-,8-,10-/m0/s1.
What are the key properties of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 213.23 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 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]-2-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 59110717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).