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

C9H12N4O4 — CID 10421757

IUPACmethyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)CO1
InChIInChI=1S/C9H12N4O4/c1-5(14)11-7-4-17-8(9(15)16-2)3-6(7)12-13-10/h3,6-7H,4H2,1-2H3,(H,11,14)/t6-,7-/m0/s1
InChIKeyODEMLBZCPLKVAQ-BQBZGAKWSA-N
MW240.22 g/mol
LogP0.26
Rot. Bonds3

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

methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10421757) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID10421757
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Namemethyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)CO1
InChIInChI=1S/C9H12N4O4/c1-5(14)11-7-4-17-8(9(15)16-2)3-6(7)12-13-10/h3,6-7H,4H2,1-2H3,(H,11,14)/t6-,7-/m0/s1
InChIKeyODEMLBZCPLKVAQ-BQBZGAKWSA-N
XLogP0.26
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

methyl 3-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-pyran-6-carboxylate
CID 140985252
methyl (2R,3R,4S)-3-acetamido-4-azido-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 101496458
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10354365
3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 57092977
(2R,3R,4R)-3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 57297075
(4R,5R,6R)-5-acetylamino-4-azido-6-(dipropylcarbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid, methyl ester
CID 86754842
(4S,5R,6R)-5-amino-4-azido-6-(dipropylcarbamoyl)-5,6-dihydro-4H-pyran-2-carboxylic acid, methyl ester
CID 86754851
Methyl 6-(2-aminoethylcarbamoyl)-5-butoxy-4-oxopyran-2-carboxylate
CID 89390570
methyl (3R,4S)-3-acetamido-4-azido-2-formyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 141179168
methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256875
methyl (2S,3R,4S)-3-acetamido-4-amino-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256878
methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256879

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate (CID 10421757) is methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)CO1.
What is the InChIKey of methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ODEMLBZCPLKVAQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5(14)11-7-4-17-8(9(15)16-2)3-6(7)12-13-10/h3,6-7H,4H2,1-2H3,(H,11,14)/t6-,7-/m0/s1.
What are the key properties of methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 240.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-acetamido-4-azido-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10421757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).