methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate

C10H12N4O5 — CID 141179168

IUPACmethyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)C(C=O)O1
InChIInChI=1S/C10H12N4O5/c1-5(16)12-9-6(13-14-11)3-7(10(17)18-2)19-8(9)4-15/h3-4,6,8-9H,1-2H3,(H,12,16)/t6-,8?,9+/m0/s1
InChIKeyVKVBJXFHUMYEPV-WGQGIHMKSA-N
MW268.23 g/mol
LogP-0.18
Rot. Bonds4

About methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate

methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 141179168) has the molecular formula C10H12N4O5 and a molecular weight of 268.23 g/mol. Its IUPAC name is methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID141179168
Molecular FormulaC10H12N4O5
Molecular Weight268.23 g/mol
Exact Mass268.08
IUPAC Namemethyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)C(C=O)O1
InChIInChI=1S/C10H12N4O5/c1-5(16)12-9-6(13-14-11)3-7(10(17)18-2)19-8(9)4-15/h3-4,6,8-9H,1-2H3,(H,12,16)/t6-,8?,9+/m0/s1
InChIKeyVKVBJXFHUMYEPV-WGQGIHMKSA-N
XLogP-0.18
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 141179168) is methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)C(C=O)O1.
What is the InChIKey of methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is VKVBJXFHUMYEPV-WGQGIHMKSA-N. The full InChI is InChI=1S/C10H12N4O5/c1-5(16)12-9-6(13-14-11)3-7(10(17)18-2)19-8(9)4-15/h3-4,6,8-9H,1-2H3,(H,12,16)/t6-,8?,9+/m0/s1.
What are the key properties of methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 268.23 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 141179168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).