(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride

C16H30ClNO2 — CID 67905932

IUPAC(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride
SMILESCCCC[C@@H]1C[C@H](CCC2CCCCC2N)OC1=O.Cl
InChIInChI=1S/C16H29NO2.ClH/c1-2-3-6-13-11-14(19-16(13)18)10-9-12-7-4-5-8-15(12)17;/h12-15H,2-11,17H2,1H3;1H/t12?,13-,14+,15?;/m1./s1
InChIKeyBPADALHAQVPZBO-GIQONTBFSA-N
MW303.87 g/mol
LogP3.83
Rot. Bonds6

About (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride

(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride (PubChem CID 67905932) has the molecular formula C16H30ClNO2 and a molecular weight of 303.87 g/mol. Its IUPAC name is (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride
PubChem CID67905932
Molecular FormulaC16H30ClNO2
Molecular Weight303.87 g/mol
Exact Mass303.20
IUPAC Name(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride
SMILESCCCC[C@@H]1C[C@H](CCC2CCCCC2N)OC1=O.Cl
InChIInChI=1S/C16H29NO2.ClH/c1-2-3-6-13-11-14(19-16(13)18)10-9-12-7-4-5-8-15(12)17;/h12-15H,2-11,17H2,1H3;1H/t12?,13-,14+,15?;/m1./s1
InChIKeyBPADALHAQVPZBO-GIQONTBFSA-N
XLogP3.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride?
The IUPAC name of (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride (CID 67905932) is (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride.
What is the SMILES notation for (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride?
The canonical SMILES for (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride is CCCC[C@@H]1C[C@H](CCC2CCCCC2N)OC1=O.Cl.
What is the InChIKey of (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride?
The InChIKey is BPADALHAQVPZBO-GIQONTBFSA-N. The full InChI is InChI=1S/C16H29NO2.ClH/c1-2-3-6-13-11-14(19-16(13)18)10-9-12-7-4-5-8-15(12)17;/h12-15H,2-11,17H2,1H3;1H/t12?,13-,14+,15?;/m1./s1.
What are the key properties of (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride?
(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride has a molecular weight of 303.87 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride is sourced from PubChem (CID 67905932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).