(4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one

C9H11BN2O4 — CID 176875034

IUPAC(4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one
SMILES[H]/N=B/[C@H]1COC(=O)N1C(=O)CC1CC(=O)C1
InChIInChI=1S/C9H11BN2O4/c11-10-7-4-16-9(15)12(7)8(14)3-5-1-6(13)2-5/h5,7,11H,1-4H2/t7-/m1/s1
InChIKeyLOHMKEYTFUWMOE-SSDOTTSWSA-N
MW222.01 g/mol
LogP0.13
Rot. Bonds3

About (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one

(4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one (PubChem CID 176875034) has the molecular formula C9H11BN2O4 and a molecular weight of 222.01 g/mol. Its IUPAC name is (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one
PubChem CID176875034
Molecular FormulaC9H11BN2O4
Molecular Weight222.01 g/mol
Exact Mass222.08
IUPAC Name(4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one
SMILES[H]/N=B/[C@H]1COC(=O)N1C(=O)CC1CC(=O)C1
InChIInChI=1S/C9H11BN2O4/c11-10-7-4-16-9(15)12(7)8(14)3-5-1-6(13)2-5/h5,7,11H,1-4H2/t7-/m1/s1
InChIKeyLOHMKEYTFUWMOE-SSDOTTSWSA-N
XLogP0.13
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.01
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one (CID 176875034) is (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one is [H]/N=B/[C@H]1COC(=O)N1C(=O)CC1CC(=O)C1.
What is the InChIKey of (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one?
The InChIKey is LOHMKEYTFUWMOE-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11BN2O4/c11-10-7-4-16-9(15)12(7)8(14)3-5-1-6(13)2-5/h5,7,11H,1-4H2/t7-/m1/s1.
What are the key properties of (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one?
(4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one has a molecular weight of 222.01 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-iminoboranyl-3-[2-(3-oxocyclobutyl)acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 176875034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).