ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate

C10H17N3O4 — CID 71048466

IUPACethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate
SMILESCCOC(=O)CCC[C@@H](N=[N+]=[N-])C1OC(C)O1
InChIInChI=1S/C10H17N3O4/c1-3-15-9(14)6-4-5-8(12-13-11)10-16-7(2)17-10/h7-8,10H,3-6H2,1-2H3/t7?,8-,10?/m1/s1
InChIKeyFHFJXHALBHXQCO-CCNFQMFXSA-N
MW243.26 g/mol
LogP2.12
Rot. Bonds7

About ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate

ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate (PubChem CID 71048466) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate
PubChem CID71048466
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Nameethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate
SMILESCCOC(=O)CCC[C@@H](N=[N+]=[N-])C1OC(C)O1
InChIInChI=1S/C10H17N3O4/c1-3-15-9(14)6-4-5-8(12-13-11)10-16-7(2)17-10/h7-8,10H,3-6H2,1-2H3/t7?,8-,10?/m1/s1
InChIKeyFHFJXHALBHXQCO-CCNFQMFXSA-N
XLogP2.12
TPSA93.52 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 ≤ 52.12
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

2-azido-7-ethoxy-7-oxoheptanoic acid
CID 139368374
diethyl hexanedioate
CID 160747628
ethyl 5-ethylheptanoate
CID 57319942
ethyl 5-amino-5-bromopentanoate
CID 88722728
diethyl 3-methylheptanedioate
CID 121008602
diethyl 2-methylhexanedioate
CID 568427
diethyl icosanedioate
CID 5058538
ethyl (2S)-2-azidopropanoate
CID 15266179
ethyl (5R)-5-hydroxynonanoate
CID 118890324
ethyl 11-(3-methyloxiran-2-yl)undecanoate
CID 101288711
ethyl 5-azidopentanoate;prop-1-yne
CID 167542550
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate?
The IUPAC name of ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate (CID 71048466) is ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate.
What is the SMILES notation for ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate?
The canonical SMILES for ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate is CCOC(=O)CCC[C@@H](N=[N+]=[N-])C1OC(C)O1.
What is the InChIKey of ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate?
The InChIKey is FHFJXHALBHXQCO-CCNFQMFXSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-3-15-9(14)6-4-5-8(12-13-11)10-16-7(2)17-10/h7-8,10H,3-6H2,1-2H3/t7?,8-,10?/m1/s1.
What are the key properties of ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate?
ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate has a molecular weight of 243.26 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-azido-5-(4-methyl-1,3-dioxetan-2-yl)pentanoate is sourced from PubChem (CID 71048466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).