3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C9H13NO3 — CID 107861617

IUPAC3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC[C@@H](CO)N1C(=O)C2CC2C1=O
InChIInChI=1S/C9H13NO3/c1-2-5(4-11)10-8(12)6-3-7(6)9(10)13/h5-7,11H,2-4H2,1H3/t5-,6?,7?/m0/s1
InChIKeyXLFLJVVSEGMYGX-VTSJMVTISA-N
MW183.21 g/mol
LogP-0.24
Rot. Bonds3

About 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 107861617) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID107861617
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC[C@@H](CO)N1C(=O)C2CC2C1=O
InChIInChI=1S/C9H13NO3/c1-2-5(4-11)10-8(12)6-3-7(6)9(10)13/h5-7,11H,2-4H2,1H3/t5-,6?,7?/m0/s1
InChIKeyXLFLJVVSEGMYGX-VTSJMVTISA-N
XLogP-0.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 107861617) is 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CC[C@@H](CO)N1C(=O)C2CC2C1=O.
What is the InChIKey of 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is XLFLJVVSEGMYGX-VTSJMVTISA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-5(4-11)10-8(12)6-3-7(6)9(10)13/h5-7,11H,2-4H2,1H3/t5-,6?,7?/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 183.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxybutan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 107861617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).