methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

C14H18N4O8 — CID 169432474

About methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 169432474) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 169432474
• Molecular Formula: C14H18N4O8
• Molecular Weight: 370.32 g/mol
• Exact Mass: 370.11
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@@H]2COC(=O)O2)O1
• InChI: InChI=1S/C14H18N4O8/c1-6(19)16-10-7(17-18-15)4-8(13(20)23-3)25-12(10)11(22-2)9-5-24-14(21)26-9/h4,7,9-12H,5H2,1-3H3,(H,16,19)/t7-,9-,10+,11+,12+/m0/s1
• InChIKey: DMLIIKCIUVVBPP-KXMNOHPDSA-N
• XLogP: 0.18
• TPSA: 158.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.32
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 169432474) is methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@@H]2COC(=O)O2)O1.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is DMLIIKCIUVVBPP-KXMNOHPDSA-N. The full InChI is InChI=1S/C14H18N4O8/c1-6(19)16-10-7(17-18-15)4-8(13(20)23-3)25-12(10)11(22-2)9-5-24-14(21)26-9/h4,7,9-12H,5H2,1-3H3,(H,16,19)/t7-,9-,10+,11+,12+/m0/s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 370.32 g/mol, XLogP of 0.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-4-azido-2-[(S)-methoxy-[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 169432474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).