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

C13H21NO4 — CID 90397946

IUPAC(4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)O[C@@H](C(C)C)C12NC(=O)[C@H](C)C1OC2=O
InChIInChI=1S/C13H21NO4/c1-6(2)9(17-7(3)4)13-10(18-12(13)16)8(5)11(15)14-13/h6-10H,1-5H3,(H,14,15)/t8-,9+,10?,13?/m1/s1
InChIKeyXZVNOBKJHVMPQS-DMLDXAHRSA-N
MW255.31 g/mol
LogP0.87
Rot. Bonds4

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

(4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 90397946) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID90397946
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)O[C@@H](C(C)C)C12NC(=O)[C@H](C)C1OC2=O
InChIInChI=1S/C13H21NO4/c1-6(2)9(17-7(3)4)13-10(18-12(13)16)8(5)11(15)14-13/h6-10H,1-5H3,(H,14,15)/t8-,9+,10?,13?/m1/s1
InChIKeyXZVNOBKJHVMPQS-DMLDXAHRSA-N
XLogP0.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.87
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 (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 90397946) is (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)O[C@@H](C(C)C)C12NC(=O)[C@H](C)C1OC2=O.
What is the InChIKey of (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is XZVNOBKJHVMPQS-DMLDXAHRSA-N. The full InChI is InChI=1S/C13H21NO4/c1-6(2)9(17-7(3)4)13-10(18-12(13)16)8(5)11(15)14-13/h6-10H,1-5H3,(H,14,15)/t8-,9+,10?,13?/m1/s1.
What are the key properties of (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 255.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-1-[(1S)-2-methyl-1-propan-2-yloxypropyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 90397946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).