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

C11H17NO4 — CID 89426695

IUPAC(4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCO[C@@H](C(C)C)C12NC(=O)[C@H](C)C1OC2=O
InChIInChI=1S/C11H17NO4/c1-5(2)7(15-4)11-8(16-10(11)14)6(3)9(13)12-11/h5-8H,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1
InChIKeyFOLHHWQNXTWXDH-GIFGPCTOSA-N
MW227.26 g/mol
LogP0.09
Rot. Bonds3

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

(4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 89426695) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID89426695
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCO[C@@H](C(C)C)C12NC(=O)[C@H](C)C1OC2=O
InChIInChI=1S/C11H17NO4/c1-5(2)7(15-4)11-8(16-10(11)14)6(3)9(13)12-11/h5-8H,1-4H3,(H,12,13)/t6-,7+,8?,11?/m1/s1
InChIKeyFOLHHWQNXTWXDH-GIFGPCTOSA-N
XLogP0.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.09
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)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 89426695) is (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CO[C@@H](C(C)C)C12NC(=O)[C@H](C)C1OC2=O.
What is the InChIKey of (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is FOLHHWQNXTWXDH-GIFGPCTOSA-N. The full InChI is InChI=1S/C11H17NO4/c1-5(2)7(15-4)11-8(16-10(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)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 227.26 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-[(1S)-1-methoxy-2-methylpropyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 89426695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).