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

C13H21N5O4 — CID 141256885

IUPACmethyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCN(C)C[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C13H21N5O4/c1-5-18(3)7-11-12(15-8(2)19)9(16-17-14)6-10(22-11)13(20)21-4/h6,9,11-12H,5,7H2,1-4H3,(H,15,19)/t9-,11-,12+/m0/s1
InChIKeyIOKBJEVQMPSKOZ-ZMLRMANQSA-N
MW311.34 g/mol
LogP0.58
Rot. Bonds6

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

methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 141256885) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID141256885
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Namemethyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCN(C)C[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C13H21N5O4/c1-5-18(3)7-11-12(15-8(2)19)9(16-17-14)6-10(22-11)13(20)21-4/h6,9,11-12H,5,7H2,1-4H3,(H,15,19)/t9-,11-,12+/m0/s1
InChIKeyIOKBJEVQMPSKOZ-ZMLRMANQSA-N
XLogP0.58
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.58
H-Bond Donors ≤ 51
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'}

Analyze methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 141256885) is methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCN(C)C[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is IOKBJEVQMPSKOZ-ZMLRMANQSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-5-18(3)7-11-12(15-8(2)19)9(16-17-14)6-10(22-11)13(20)21-4/h6,9,11-12H,5,7H2,1-4H3,(H,15,19)/t9-,11-,12+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[ethyl(methyl)amino]methyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 141256885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).