(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride

C17H24ClF2NO3 — CID 159184045

IUPAC(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](CC(F)F)[C@H]1Oc1ccccc1.Cl
InChIInChI=1S/C17H23F2NO3.ClH/c1-11-16(23-13-7-3-2-4-8-13)12(10-15(18)19)6-5-9-14(20)17(21)22-11;/h2-4,7-8,11-12,14-16H,5-6,9-10,20H2,1H3;1H/t11-,12+,14-,16-;/m0./s1
InChIKeyLVSOVIHPRRVQJM-RRBADBICSA-N
MW363.83 g/mol
LogP3.57
Rot. Bonds4

About (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride

(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride (PubChem CID 159184045) has the molecular formula C17H24ClF2NO3 and a molecular weight of 363.83 g/mol. Its IUPAC name is (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
PubChem CID159184045
Molecular FormulaC17H24ClF2NO3
Molecular Weight363.83 g/mol
Exact Mass363.14
IUPAC Name(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)CCC[C@H](CC(F)F)[C@H]1Oc1ccccc1.Cl
InChIInChI=1S/C17H23F2NO3.ClH/c1-11-16(23-13-7-3-2-4-8-13)12(10-15(18)19)6-5-9-14(20)17(21)22-11;/h2-4,7-8,11-12,14-16H,5-6,9-10,20H2,1H3;1H/t11-,12+,14-,16-;/m0./s1
InChIKeyLVSOVIHPRRVQJM-RRBADBICSA-N
XLogP3.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride with MolForge

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Related Compounds

(3S,7R,8R,9S)-3-amino-7-(cyclopentylmethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162323468
(3S,7R,8R,9S)-3-amino-7-[(4-methoxyphenyl)methyl]-9-methyl-8-phenoxyoxonan-2-one;hydrochloride
CID 162332009
3-amino-7-ethenyl-9-methyl-8-phenoxyoxonan-2-one
CID 123321698
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-phenoxyoxonan-2-one
CID 90265293
(3S,8R,9S)-3-amino-9-methyl-8-phenoxyoxonan-2-one
CID 130205019
(3S,7S,8S,9S)-3-amino-9-methyl-8-phenyl-7-propyloxonan-2-one
CID 118501787
(3S,7R,8S,9S)-3-amino-7-benzyl-9-methyl-8-phenyloxonan-2-one
CID 118501786
(3S,7S,8R,9S)-3-amino-9-methyl-8-(2-methylpropyl)-7-(3-phenylpropyl)oxonan-2-one
CID 118501788
(3S,7R,8R,9S)-3-amino-7-[(4-fluorophenyl)methyl]-9-methyl-8-(2-methylpropoxy)oxonan-2-one;hydrochloride
CID 158438374
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-methylbutyl)-8-(2-phenylethyl)oxonan-2-one
CID 118501778
[(3S,7S,8S,9S)-9-methyl-7-(2-methylpropoxy)-2-oxo-8-phenoxyoxonan-3-yl]azanium
CID 140646081
(3S,8R,9S)-3-amino-9-methyl-8-phenylmethoxyoxonan-2-one
CID 130205013

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The IUPAC name of (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride (CID 159184045) is (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride is C[C@@H]1OC(=O)[C@@H](N)CCC[C@H](CC(F)F)[C@H]1Oc1ccccc1.Cl.
What is the InChIKey of (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
The InChIKey is LVSOVIHPRRVQJM-RRBADBICSA-N. The full InChI is InChI=1S/C17H23F2NO3.ClH/c1-11-16(23-13-7-3-2-4-8-13)12(10-15(18)19)6-5-9-14(20)17(21)22-11;/h2-4,7-8,11-12,14-16H,5-6,9-10,20H2,1H3;1H/t11-,12+,14-,16-;/m0./s1.
What are the key properties of (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride?
(3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride has a molecular weight of 363.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S)-3-amino-7-(2,2-difluoroethyl)-9-methyl-8-phenoxyoxonan-2-one;hydrochloride is sourced from PubChem (CID 159184045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).