[2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate

C7H11N3O4 — CID 54501845

IUPAC[2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate
SMILESCNCC(=O)OC(=O)N1C[C@H](N)C1=O
InChIInChI=1S/C7H11N3O4/c1-9-2-5(11)14-7(13)10-3-4(8)6(10)12/h4,9H,2-3,8H2,1H3/t4-/m0/s1
InChIKeyYCZBBPRYKIFMAQ-BYPYZUCNSA-N
MW201.18 g/mol
LogP-1.96
Rot. Bonds2

About [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate

[2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate (PubChem CID 54501845) has the molecular formula C7H11N3O4 and a molecular weight of 201.18 g/mol. Its IUPAC name is [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate
PubChem CID54501845
Molecular FormulaC7H11N3O4
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC Name[2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate
SMILESCNCC(=O)OC(=O)N1C[C@H](N)C1=O
InChIInChI=1S/C7H11N3O4/c1-9-2-5(11)14-7(13)10-3-4(8)6(10)12/h4,9H,2-3,8H2,1H3/t4-/m0/s1
InChIKeyYCZBBPRYKIFMAQ-BYPYZUCNSA-N
XLogP-1.96
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate?
The IUPAC name of [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate (CID 54501845) is [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate?
The canonical SMILES for [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate is CNCC(=O)OC(=O)N1C[C@H](N)C1=O.
What is the InChIKey of [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate?
The InChIKey is YCZBBPRYKIFMAQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N3O4/c1-9-2-5(11)14-7(13)10-3-4(8)6(10)12/h4,9H,2-3,8H2,1H3/t4-/m0/s1.
What are the key properties of [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate?
[2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate has a molecular weight of 201.18 g/mol, XLogP of -1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)acetyl] (3S)-3-amino-2-oxoazetidine-1-carboxylate is sourced from PubChem (CID 54501845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).