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

C16H29NO2 — CID 57003776

IUPAC(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one
SMILESCCCC[C@@H]1C[C@@H]([C@@H](N)CC2CCCCC2)OC1=O
InChIInChI=1S/C16H29NO2/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/t13-,14+,15+/m1/s1
InChIKeyAWLJRYXYRUDRAF-ILXRZTDVSA-N
MW267.41 g/mol
LogP3.41
Rot. Bonds6

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

(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one (PubChem CID 57003776) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one
PubChem CID57003776
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one
SMILESCCCC[C@@H]1C[C@@H]([C@@H](N)CC2CCCCC2)OC1=O
InChIInChI=1S/C16H29NO2/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/t13-,14+,15+/m1/s1
InChIKeyAWLJRYXYRUDRAF-ILXRZTDVSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one;hydrochloride
CID 67905931
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-(2-chloroprop-2-enyl)oxolan-2-one
CID 18634542
(3R,5S)-5-[2-(2-aminocyclohexyl)ethyl]-3-butyloxolan-2-one;hydrochloride
CID 67905932
3-butyl-5-methyloxolan-2-one;ethane
CID 143288540
(1S)-2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethanamine
CID 141086747
(3R,5S)-5-[(1S)-1-hydroxyethyl]-3-propyloxolan-2-one
CID 124879599
(3R)-5-methyl-3-pentyloxolan-2-one
CID 89288605
3-butyloxan-2-one;ethane
CID 142135562
5-methyl-3-nonyloxolan-2-one
CID 143081065
(3S)-3-butyloxetan-2-one
CID 11491937
1-cycloheptylheptan-2-amine
CID 115837607
2-cyclopentyl-1-(4-propylcyclohexyl)ethanamine
CID 65424909

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one (CID 57003776) is (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one is CCCC[C@@H]1C[C@@H]([C@@H](N)CC2CCCCC2)OC1=O.
What is the InChIKey of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one?
The InChIKey is AWLJRYXYRUDRAF-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H29NO2/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/t13-,14+,15+/m1/s1.
What are the key properties of (3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one?
(3R,5S)-5-[(1S)-1-amino-2-cyclohexylethyl]-3-butyloxolan-2-one has a molecular weight of 267.41 g/mol, XLogP of 3.41, 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 is sourced from PubChem (CID 57003776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).