propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C21H29BN6O8 — CID 145274009

About propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 145274009) has the molecular formula C21H29BN6O8 and a molecular weight of 504.31 g/mol. Its IUPAC name is propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 145274009
• Molecular Formula: C21H29BN6O8
• Molecular Weight: 504.31 g/mol
• Exact Mass: 504.21
• IUPAC Name: propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CC(C)OC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1nnn(CCN(C)C)n1)C2
• InChI: InChI=1S/C21H29BN6O8/c1-13(2)35-21(31)34-12-33-20(30)15-7-5-6-14-10-16(22(32)36-19(14)15)23-18(29)11-17-24-26-28(25-17)9-8-27(3)4/h5-7,13,16,32H,8-12H2,1-4H3,(H,23,29)/t16-/m0/s1
• InChIKey: AUWZDBITWBKYLF-INIZCTEOSA-N
• XLogP: -0.41
• TPSA: 167.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.31
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 145274009) is propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CC(C)OC(=O)OCOC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)Cc1nnn(CCN(C)C)n1)C2.

What is the InChIKey of propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is AUWZDBITWBKYLF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29BN6O8/c1-13(2)35-21(31)34-12-33-20(30)15-7-5-6-14-10-16(22(32)36-19(14)15)23-18(29)11-17-24-26-28(25-17)9-8-27(3)4/h5-7,13,16,32H,8-12H2,1-4H3,(H,23,29)/t16-/m0/s1.

What are the key properties of propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 504.31 g/mol, XLogP of -0.41, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yloxycarbonyloxymethyl (3R)-3-[[2-[2-[2-(dimethylamino)ethyl]tetrazol-5-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 145274009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).