ethyl 4-(azocan-1-yl)-3-hydroxybutanoate

C13H25NO3 — CID 82777815

IUPACethyl 4-(azocan-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN1CCCCCCC1
InChIInChI=1S/C13H25NO3/c1-2-17-13(16)10-12(15)11-14-8-6-4-3-5-7-9-14/h12,15H,2-11H2,1H3
InChIKeyZLBOVWSJDGJVRC-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.57
Rot. Bonds5

About ethyl 4-(azocan-1-yl)-3-hydroxybutanoate

ethyl 4-(azocan-1-yl)-3-hydroxybutanoate (PubChem CID 82777815) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 4-(azocan-1-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(azocan-1-yl)-3-hydroxybutanoate
PubChem CID82777815
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 4-(azocan-1-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN1CCCCCCC1
InChIInChI=1S/C13H25NO3/c1-2-17-13(16)10-12(15)11-14-8-6-4-3-5-7-9-14/h12,15H,2-11H2,1H3
InChIKeyZLBOVWSJDGJVRC-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(4-carbamoylpiperidin-1-yl)-3-hydroxybutanoate
CID 82775103
ethyl 3-hydroxy-4-(3-hydroxypiperidin-1-yl)butanoate
CID 82769218
ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 82768968
ethyl 4-(3-ethylpiperidin-1-yl)-3-hydroxybutanoate
CID 82778322
ethyl 2-(azocan-1-yl)acetate
CID 25219274
4-(azepan-1-yl)-3-hydroxybutanoic acid
CID 82774888
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
CID 82768810
ethyl 3-hydroxy-4-(3-pyrrolidin-1-ylpropylamino)butanoate
CID 103250625
1-(azonan-1-yl)butan-2-ol
CID 130671766
ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate
CID 114798276
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azocan-1-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(azocan-1-yl)-3-hydroxybutanoate (CID 82777815) is ethyl 4-(azocan-1-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(azocan-1-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(azocan-1-yl)-3-hydroxybutanoate is CCOC(=O)CC(O)CN1CCCCCCC1.
What is the InChIKey of ethyl 4-(azocan-1-yl)-3-hydroxybutanoate?
The InChIKey is ZLBOVWSJDGJVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-2-17-13(16)10-12(15)11-14-8-6-4-3-5-7-9-14/h12,15H,2-11H2,1H3.
What are the key properties of ethyl 4-(azocan-1-yl)-3-hydroxybutanoate?
ethyl 4-(azocan-1-yl)-3-hydroxybutanoate has a molecular weight of 243.35 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azocan-1-yl)-3-hydroxybutanoate is sourced from PubChem (CID 82777815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).