(5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H20N4O5 — CID 15117472

About (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15117472) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• PubChem CID: 15117472
• Molecular Formula: C15H20N4O5
• Molecular Weight: 336.35 g/mol
• Exact Mass: 336.14
• IUPAC Name: (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
• SMILES: [H]/N=C(\CC(N)=O)N1CC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
• InChI: InChI=1S/C15H20N4O5/c1-6(20)12-9-2-8(13(15(23)24)19(9)14(12)22)7-4-18(5-7)10(16)3-11(17)21/h6-7,9,12,16,20H,2-5H2,1H3,(H2,17,21)(H,23,24)/b16-10+/t6-,9-,12-/m1/s1
• InChIKey: DAYXBBMJZBYYKW-HHZMSLBQSA-N
• XLogP: -1.28
• TPSA: 148.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.35
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15117472) is (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\CC(N)=O)N1CC(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.

What is the InChIKey of (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

The InChIKey is DAYXBBMJZBYYKW-HHZMSLBQSA-N. The full InChI is InChI=1S/C15H20N4O5/c1-6(20)12-9-2-8(13(15(23)24)19(9)14(12)22)7-4-18(5-7)10(16)3-11(17)21/h6-7,9,12,16,20H,2-5H2,1H3,(H2,17,21)(H,23,24)/b16-10+/t6-,9-,12-/m1/s1.

What are the key properties of (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?

(5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of -1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15117472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).