(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride

C16H30ClNO2 — CID 67905931

IUPAC(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride
SMILESCCCC[C@@H]1C[C@@H]([C@@H](N)CC2CCCCC2)OC1=O.Cl
InChIInChI=1S/C16H29NO2.ClH/c1-2-3-9-13-11-15(19-16(13)18)14(17)10-12-7-5-4-6-8-12;/h12-15H,2-11,17H2,1H3;1H/t13-,14+,15+;/m1./s1
InChIKeyBRNMTBCAKBCYCW-DSMRVHDJSA-N
MW303.87 g/mol
LogP3.83
Rot. Bonds6

About (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride

(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride (PubChem CID 67905931) has the molecular formula C16H30ClNO2 and a molecular weight of 303.87 g/mol. Its IUPAC name is (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride
PubChem CID67905931
Molecular FormulaC16H30ClNO2
Molecular Weight303.87 g/mol
Exact Mass303.20
IUPAC Name(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride
SMILESCCCC[C@@H]1C[C@@H]([C@@H](N)CC2CCCCC2)OC1=O.Cl
InChIInChI=1S/C16H29NO2.ClH/c1-2-3-9-13-11-15(19-16(13)18)14(17)10-12-7-5-4-6-8-12;/h12-15H,2-11,17H2,1H3;1H/t13-,14+,15+;/m1./s1
InChIKeyBRNMTBCAKBCYCW-DSMRVHDJSA-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-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride?
The IUPAC name of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride (CID 67905931) is (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride.
What is the SMILES notation for (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride?
The canonical SMILES for (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride is CCCC[C@@H]1C[C@@H]([C@@H](N)CC2CCCCC2)OC1=O.Cl.
What is the InChIKey of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride?
The InChIKey is BRNMTBCAKBCYCW-DSMRVHDJSA-N. The full InChI is InChI=1S/C16H29NO2.ClH/c1-2-3-9-13-11-15(19-16(13)18)14(17)10-12-7-5-4-6-8-12;/h12-15H,2-11,17H2,1H3;1H/t13-,14+,15+;/m1./s1.
What are the key properties of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride?
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-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-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride is sourced from PubChem (CID 67905931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).