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

C14H23N5O4 — CID 141256875

IUPACmethyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCN(CC)C[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C14H23N5O4/c1-5-19(6-2)8-12-13(16-9(3)20)10(17-18-15)7-11(23-12)14(21)22-4/h7,10,12-13H,5-6,8H2,1-4H3,(H,16,20)/t10-,12-,13+/m0/s1
InChIKeyYHCNLCUIAQAKOK-WCFLWFBJSA-N
MW325.37 g/mol
LogP0.97
Rot. Bonds7

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

methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 141256875) has the molecular formula C14H23N5O4 and a molecular weight of 325.37 g/mol. Its IUPAC name is methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID141256875
Molecular FormulaC14H23N5O4
Molecular Weight325.37 g/mol
Exact Mass325.18
IUPAC Namemethyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCCN(CC)C[C@@H]1OC(C(=O)OC)=C[C@H](N=[N+]=[N-])[C@H]1NC(C)=O
InChIInChI=1S/C14H23N5O4/c1-5-19(6-2)8-12-13(16-9(3)20)10(17-18-15)7-11(23-12)14(21)22-4/h7,10,12-13H,5-6,8H2,1-4H3,(H,16,20)/t10-,12-,13+/m0/s1
InChIKeyYHCNLCUIAQAKOK-WCFLWFBJSA-N
XLogP0.97
TPSA116.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.97
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 141256875) is methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate is CCN(CC)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-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is YHCNLCUIAQAKOK-WCFLWFBJSA-N. The full InChI is InChI=1S/C14H23N5O4/c1-5-19(6-2)8-12-13(16-9(3)20)10(17-18-15)7-11(23-12)14(21)22-4/h7,10,12-13H,5-6,8H2,1-4H3,(H,16,20)/t10-,12-,13+/m0/s1.
What are the key properties of methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (2S,3R,4S)-3-acetamido-4-azido-2-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 0.97, 7 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-(diethylaminomethyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 141256875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).