(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

C10H13NO4 — CID 100964620

IUPAC(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESC/C=C(\C)C(=O)[C@]12O[C@@H]1C(C)(O)NC2=O
InChIInChI=1S/C10H13NO4/c1-4-5(2)6(12)10-7(15-10)9(3,14)11-8(10)13/h4,7,14H,1-3H3,(H,11,13)/b5-4+/t7-,9?,10+/m1/s1
InChIKeyTVBBWQBNPZOYIU-IOPPYAIMSA-N
MW211.22 g/mol
LogP-0.50
Rot. Bonds2

About (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one

(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 100964620) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID100964620
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one
SMILESC/C=C(\C)C(=O)[C@]12O[C@@H]1C(C)(O)NC2=O
InChIInChI=1S/C10H13NO4/c1-4-5(2)6(12)10-7(15-10)9(3,14)11-8(10)13/h4,7,14H,1-3H3,(H,11,13)/b5-4+/t7-,9?,10+/m1/s1
InChIKeyTVBBWQBNPZOYIU-IOPPYAIMSA-N
XLogP-0.50
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one (CID 100964620) is (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is C/C=C(\C)C(=O)[C@]12O[C@@H]1C(C)(O)NC2=O.
What is the InChIKey of (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is TVBBWQBNPZOYIU-IOPPYAIMSA-N. The full InChI is InChI=1S/C10H13NO4/c1-4-5(2)6(12)10-7(15-10)9(3,14)11-8(10)13/h4,7,14H,1-3H3,(H,11,13)/b5-4+/t7-,9?,10+/m1/s1.
What are the key properties of (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 211.22 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4-hydroxy-4-methyl-1-[(E)-2-methylbut-2-enoyl]-6-oxa-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 100964620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).