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

C11H17N3O4 — CID 57098682

IUPAC[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C(=O)N[C@H]1C=CC(N)=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)14(10(17)18)8-6(13-9(8)16)4-5-7(12)15/h4-6,8H,1-3H3,(H2,12,15)(H,13,16)(H,17,18)/t6-,8+/m0/s1
InChIKeyIVBJPQGNMATHTM-POYBYMJQSA-N
MW255.27 g/mol
LogP-0.33
Rot. Bonds3

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

[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid (PubChem CID 57098682) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid
PubChem CID57098682
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1C(=O)N[C@H]1C=CC(N)=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)14(10(17)18)8-6(13-9(8)16)4-5-7(12)15/h4-6,8H,1-3H3,(H2,12,15)(H,13,16)(H,17,18)/t6-,8+/m0/s1
InChIKeyIVBJPQGNMATHTM-POYBYMJQSA-N
XLogP-0.33
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
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-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid (CID 57098682) is [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@H]1C(=O)N[C@H]1C=CC(N)=O.
What is the InChIKey of [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is IVBJPQGNMATHTM-POYBYMJQSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)14(10(17)18)8-6(13-9(8)16)4-5-7(12)15/h4-6,8H,1-3H3,(H2,12,15)(H,13,16)(H,17,18)/t6-,8+/m0/s1.
What are the key properties of [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid?
[(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 255.27 g/mol, XLogP of -0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(3-amino-3-oxoprop-1-enyl)-4-oxoazetidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 57098682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).