ethyl 3-acetyloxy-2-azidohexanoate

C10H17N3O4 — CID 12541115

IUPACethyl 3-acetyloxy-2-azidohexanoate
SMILESCCCC(OC(C)=O)C(N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C10H17N3O4/c1-4-6-8(17-7(3)14)9(12-13-11)10(15)16-5-2/h8-9H,4-6H2,1-3H3
InChIKeyBBSUURBGJIBLFZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.96
Rot. Bonds7

About ethyl 3-acetyloxy-2-azidohexanoate

ethyl 3-acetyloxy-2-azidohexanoate (PubChem CID 12541115) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 3-acetyloxy-2-azidohexanoate.

Molecular Properties

Compound Nameethyl 3-acetyloxy-2-azidohexanoate
PubChem CID12541115
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nameethyl 3-acetyloxy-2-azidohexanoate
SMILESCCCC(OC(C)=O)C(N=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C10H17N3O4/c1-4-6-8(17-7(3)14)9(12-13-11)10(15)16-5-2/h8-9H,4-6H2,1-3H3
InChIKeyBBSUURBGJIBLFZ-UHFFFAOYSA-N
XLogP1.96
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.96
H-Bond Donors ≤ 50
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

ethyl (2S)-2-azidopropanoate
CID 15266179
[(2R,3R)-2-azido-1-phenylmethoxyhexan-3-yl] acetate
CID 10108329
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
ethyl (2R,3R)-3-azido-2-hydroxybutanoate
CID 10866810
(2R,3S)-2-azido-3-hydroxyhexanoic acid
CID 101025142
1-aminobutyl acetate
CID 22643639
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate
CID 16742820
ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
CID 102062756
ethyl 2-acetyloxy-2-(2-oxopropylamino)acetate
CID 71325705
(313C)heptan-4-yl acetate
CID 117065532
ethyl acetate;tris(2-methylpentane)
CID 173095703

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyloxy-2-azidohexanoate?
The IUPAC name of ethyl 3-acetyloxy-2-azidohexanoate (CID 12541115) is ethyl 3-acetyloxy-2-azidohexanoate.
What is the SMILES notation for ethyl 3-acetyloxy-2-azidohexanoate?
The canonical SMILES for ethyl 3-acetyloxy-2-azidohexanoate is CCCC(OC(C)=O)C(N=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 3-acetyloxy-2-azidohexanoate?
The InChIKey is BBSUURBGJIBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-4-6-8(17-7(3)14)9(12-13-11)10(15)16-5-2/h8-9H,4-6H2,1-3H3.
What are the key properties of ethyl 3-acetyloxy-2-azidohexanoate?
ethyl 3-acetyloxy-2-azidohexanoate has a molecular weight of 243.26 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyloxy-2-azidohexanoate is sourced from PubChem (CID 12541115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).