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

C11H17NO4 — CID 11424685

IUPAC(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)C(C)[C@]1(C)OC2=O
InChIInChI=1S/C11H17NO4/c1-5(2)7(13)11-9(15)16-10(11,4)6(3)8(14)12-11/h5-7,13H,1-4H3,(H,12,14)/t6?,7-,10-,11-/m0/s1
InChIKeyKRDWDYWRQCKKNM-GVSIGGIJSA-N
MW227.26 g/mol
LogP-0.18
Rot. Bonds2

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

(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 11424685) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID11424685
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)C(C)[C@]1(C)OC2=O
InChIInChI=1S/C11H17NO4/c1-5(2)7(13)11-9(15)16-10(11,4)6(3)8(14)12-11/h5-7,13H,1-4H3,(H,12,14)/t6?,7-,10-,11-/m0/s1
InChIKeyKRDWDYWRQCKKNM-GVSIGGIJSA-N
XLogP-0.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.18
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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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 11424685) is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-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]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](O)[C@@]12NC(=O)C(C)[C@]1(C)OC2=O.
What is the InChIKey of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is KRDWDYWRQCKKNM-GVSIGGIJSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5(2)7(13)11-9(15)16-10(11,4)6(3)8(14)12-11/h5-7,13H,1-4H3,(H,12,14)/t6?,7-,10-,11-/m0/s1.
What are the key properties of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 227.26 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 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]-4,5-dimethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 11424685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).