[(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid

C7H9N3O4 — CID 18640629

IUPAC[(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESNC(=O)/C=C/[C@@H]1NC(=O)[C@@H]1NC(=O)O
InChIInChI=1S/C7H9N3O4/c8-4(11)2-1-3-5(6(12)9-3)10-7(13)14/h1-3,5,10H,(H2,8,11)(H,9,12)(H,13,14)/b2-1+/t3-,5+/m0/s1
InChIKeyNTBYRWOWGFSKCA-OBNVJTDXSA-N
MW199.17 g/mol
LogP-1.84
Rot. Bonds3

About [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid

[(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 18640629) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid
PubChem CID18640629
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name[(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid
SMILESNC(=O)/C=C/[C@@H]1NC(=O)[C@@H]1NC(=O)O
InChIInChI=1S/C7H9N3O4/c8-4(11)2-1-3-5(6(12)9-3)10-7(13)14/h1-3,5,10H,(H2,8,11)(H,9,12)(H,13,14)/b2-1+/t3-,5+/m0/s1
InChIKeyNTBYRWOWGFSKCA-OBNVJTDXSA-N
XLogP-1.84
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid?
The IUPAC name of [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid (CID 18640629) is [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid is NC(=O)/C=C/[C@@H]1NC(=O)[C@@H]1NC(=O)O.
What is the InChIKey of [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid?
The InChIKey is NTBYRWOWGFSKCA-OBNVJTDXSA-N. The full InChI is InChI=1S/C7H9N3O4/c8-4(11)2-1-3-5(6(12)9-3)10-7(13)14/h1-3,5,10H,(H2,8,11)(H,9,12)(H,13,14)/b2-1+/t3-,5+/m0/s1.
What are the key properties of [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid?
[(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 199.17 g/mol, XLogP of -1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(E)-3-amino-3-oxoprop-1-enyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 18640629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).