3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid

C10H12N4O6 — CID 57092977

IUPAC3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
SMILESCOC(=O)C1=CC(N=[N+]=[N-])C(NC(C)=O)C(C(=O)O)O1
InChIInChI=1S/C10H12N4O6/c1-4(15)12-7-5(13-14-11)3-6(10(18)19-2)20-8(7)9(16)17/h3,5,7-8H,1-2H3,(H,12,15)(H,16,17)
InChIKeyHGPNAFCFEKYHRL-UHFFFAOYSA-N
MW284.23 g/mol
LogP-0.29
Rot. Bonds4

About 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid

3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid (PubChem CID 57092977) has the molecular formula C10H12N4O6 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
PubChem CID57092977
Molecular FormulaC10H12N4O6
Molecular Weight284.23 g/mol
Exact Mass284.08
IUPAC Name3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
SMILESCOC(=O)C1=CC(N=[N+]=[N-])C(NC(C)=O)C(C(=O)O)O1
InChIInChI=1S/C10H12N4O6/c1-4(15)12-7-5(13-14-11)3-6(10(18)19-2)20-8(7)9(16)17/h3,5,7-8H,1-2H3,(H,12,15)(H,16,17)
InChIKeyHGPNAFCFEKYHRL-UHFFFAOYSA-N
XLogP-0.29
TPSA150.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2R,3R,4S)-4-amino-2-(diethylcarbamoyl)-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 449380
(2R,3R,4S)-3-acetamido-4-amino-2-(dipropylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 492420
(2R,3R,4S)-3-acetamido-4-amino-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505939
(2R,3R,4S)-3-acetamido-4-amino-2-[ethyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505942
(2R,3R,4S)-3-acetamido-4-amino-2-[butyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505948
(2R,3R,4S)-3-acetamido-4-amino-2-(dibutylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505950
(2R,3R,4S)-4-amino-2-[bis(prop-2-en-1-yl)carbamoyl]-3-acetamido-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 506013
(4S,5R,6R)-5-Acetylamino-6-dipropylcarbamoyl-4-methylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492421
(4R,5R,6R)-5-Acetylamino-4-amino-6-dipropylcarbamoyl-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492423
(4S,5R,6R)-4-Amino-6-dipropylcarbamoyl-5-propionylamino-5,6-dihydro-4H-pyran-2-carboxylic acid
CID 492427
(2R,3R,4S)-3-acetamido-4-amino-2-(dimethylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505938
(2R,3R,4S)-3-acetamido-4-amino-2-(propylcarbamoyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 505935

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid?
The IUPAC name of 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid (CID 57092977) is 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid?
The canonical SMILES for 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid is COC(=O)C1=CC(N=[N+]=[N-])C(NC(C)=O)C(C(=O)O)O1.
What is the InChIKey of 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid?
The InChIKey is HGPNAFCFEKYHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O6/c1-4(15)12-7-5(13-14-11)3-6(10(18)19-2)20-8(7)9(16)17/h3,5,7-8H,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid?
3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid has a molecular weight of 284.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 57092977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).