ethyl 3-(azepan-4-yl)propanoate;hydrochloride

C11H22ClNO2 — CID 126845771

IUPACethyl 3-(azepan-4-yl)propanoate;hydrochloride
SMILESCCOC(=O)CCC1CCCNCC1.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-2-14-11(13)6-5-10-4-3-8-12-9-7-10;/h10,12H,2-9H2,1H3;1H
InChIKeyZCZPIQVADNMZIZ-UHFFFAOYSA-N
MW235.75 g/mol
LogP2.14
Rot. Bonds4

About ethyl 3-(azepan-4-yl)propanoate;hydrochloride

ethyl 3-(azepan-4-yl)propanoate;hydrochloride (PubChem CID 126845771) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is ethyl 3-(azepan-4-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(azepan-4-yl)propanoate;hydrochloride
PubChem CID126845771
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Nameethyl 3-(azepan-4-yl)propanoate;hydrochloride
SMILESCCOC(=O)CCC1CCCNCC1.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-2-14-11(13)6-5-10-4-3-8-12-9-7-10;/h10,12H,2-9H2,1H3;1H
InChIKeyZCZPIQVADNMZIZ-UHFFFAOYSA-N
XLogP2.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-piperidin-4-ylbutanoate
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ethyl 2-(azocan-5-yl)acetate
CID 123423074
propanoyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 174378538
2-(diethylamino)ethyl 3-piperidin-4-ylpropanoate;dihydrochloride
CID 131858012
2-(diethylamino)ethyl 3-piperidin-4-ylpropanoate;hydrochloride
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ethyl 3-(piperidin-4-ylmethylamino)propanoate
CID 79707943
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
2-piperidin-4-ylethyl butanoate
CID 174737441
ethyl 3-(piperidin-4-ylmethoxy)propanoate
CID 83212316
ethyl 4-(piperidin-4-ylmethoxy)butanoate
CID 71077908
methyl 3-piperidin-3-ylpropanoate;hydrochloride
CID 47000746

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(azepan-4-yl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(azepan-4-yl)propanoate;hydrochloride (CID 126845771) is ethyl 3-(azepan-4-yl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(azepan-4-yl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(azepan-4-yl)propanoate;hydrochloride is CCOC(=O)CCC1CCCNCC1.Cl.
What is the InChIKey of ethyl 3-(azepan-4-yl)propanoate;hydrochloride?
The InChIKey is ZCZPIQVADNMZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.ClH/c1-2-14-11(13)6-5-10-4-3-8-12-9-7-10;/h10,12H,2-9H2,1H3;1H.
What are the key properties of ethyl 3-(azepan-4-yl)propanoate;hydrochloride?
ethyl 3-(azepan-4-yl)propanoate;hydrochloride has a molecular weight of 235.75 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(azepan-4-yl)propanoate;hydrochloride is sourced from PubChem (CID 126845771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).