methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate

C9H11NO4 — CID 14586702

IUPACmethyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)[C@H]2C[C@H]2C1=O
InChIInChI=1S/C9H11NO4/c1-14-7(11)2-3-10-8(12)5-4-6(5)9(10)13/h5-6H,2-4H2,1H3/t5-,6+
InChIKeyNTOVESWQNYOVGM-OLQVQODUSA-N
MW197.19 g/mol
LogP-0.45
Rot. Bonds3

About methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate

methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate (PubChem CID 14586702) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
PubChem CID14586702
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Namemethyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate
SMILESCOC(=O)CCN1C(=O)[C@H]2C[C@H]2C1=O
InChIInChI=1S/C9H11NO4/c1-14-7(11)2-3-10-8(12)5-4-6(5)9(10)13/h5-6H,2-4H2,1H3/t5-,6+
InChIKeyNTOVESWQNYOVGM-OLQVQODUSA-N
XLogP-0.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?
The IUPAC name of methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate (CID 14586702) is methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate is COC(=O)CCN1C(=O)[C@H]2C[C@H]2C1=O.
What is the InChIKey of methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?
The InChIKey is NTOVESWQNYOVGM-OLQVQODUSA-N. The full InChI is InChI=1S/C9H11NO4/c1-14-7(11)2-3-10-8(12)5-4-6(5)9(10)13/h5-6H,2-4H2,1H3/t5-,6+.
What are the key properties of methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate?
methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate has a molecular weight of 197.19 g/mol, XLogP of -0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,5S)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl]propanoate is sourced from PubChem (CID 14586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).