ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate

C16H26N4O4 — CID 53423532

IUPACethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N=[N+]=[N-])C1
InChIInChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)
InChIKeyMPTCBJSPQVJIPZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.64
Rot. Bonds8

About ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate

ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate (PubChem CID 53423532) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
PubChem CID53423532
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Nameethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N=[N+]=[N-])C1
InChIInChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)
InChIKeyMPTCBJSPQVJIPZ-UHFFFAOYSA-N
XLogP2.64
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate (CID 53423532) is ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate is CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N=[N+]=[N-])C1.
What is the InChIKey of ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate?
The InChIKey is MPTCBJSPQVJIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21).
What are the key properties of ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate?
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate is sourced from PubChem (CID 53423532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).