(3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H23BN6O6 — CID 159199611

About (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159199611) has the molecular formula C19H23BN6O6 and a molecular weight of 442.24 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 159199611
• Molecular Formula: C19H23BN6O6
• Molecular Weight: 442.24 g/mol
• Exact Mass: 442.18
• IUPAC Name: (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(Cc1nnn(CC(=O)N[C@H]2CCNC2)n1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
• InChI: InChI=1S/C19H23BN6O6/c27-14(7-12-6-11-2-1-3-15(19(29)30)18(11)32-20(12)31)8-16-23-25-26(24-16)10-17(28)22-13-4-5-21-9-13/h1-3,12-13,21,31H,4-10H2,(H,22,28)(H,29,30)/t12-,13+/m1/s1
• InChIKey: KPCSOVGYFDBVOH-OLZOCXBDSA-N
• XLogP: -1.16
• TPSA: 168.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.24
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159199611) is (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(Cc1nnn(CC(=O)N[C@H]2CCNC2)n1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.

What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is KPCSOVGYFDBVOH-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H23BN6O6/c27-14(7-12-6-11-2-1-3-15(19(29)30)18(11)32-20(12)31)8-16-23-25-26(24-16)10-17(28)22-13-4-5-21-9-13/h1-3,12-13,21,31H,4-10H2,(H,22,28)(H,29,30)/t12-,13+/m1/s1.

What are the key properties of (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 442.24 g/mol, XLogP of -1.16, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[2-oxo-3-[2-[2-oxo-2-[[(3S)-pyrrolidin-3-yl]amino]ethyl]tetrazol-5-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159199611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).