(3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one

C17H30F3NO3 — CID 118199382

IUPAC(3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](N)CCC[C@@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H30F3NO3/c1-3-4-7-13-12(2)24-16(22)14(21)8-5-9-15(13)23-11-6-10-17(18,19)20/h12-15H,3-11,21H2,1-2H3/t12-,13-,14-,15-/m0/s1
InChIKeyFFMGEDHOWPMRIG-AJNGGQMLSA-N
MW353.43 g/mol
LogP3.96
Rot. Bonds7

About (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one

(3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 118199382) has the molecular formula C17H30F3NO3 and a molecular weight of 353.43 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID118199382
Molecular FormulaC17H30F3NO3
Molecular Weight353.43 g/mol
Exact Mass353.22
IUPAC Name(3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESCCCC[C@H]1[C@H](C)OC(=O)[C@@H](N)CCC[C@@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H30F3NO3/c1-3-4-7-13-12(2)24-16(22)14(21)8-5-9-15(13)23-11-6-10-17(18,19)20/h12-15H,3-11,21H2,1-2H3/t12-,13-,14-,15-/m0/s1
InChIKeyFFMGEDHOWPMRIG-AJNGGQMLSA-N
XLogP3.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one (CID 118199382) is (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one is CCCC[C@H]1[C@H](C)OC(=O)[C@@H](N)CCC[C@@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is FFMGEDHOWPMRIG-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H30F3NO3/c1-3-4-7-13-12(2)24-16(22)14(21)8-5-9-15(13)23-11-6-10-17(18,19)20/h12-15H,3-11,21H2,1-2H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 353.43 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-8-butyl-9-methyl-7-(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 118199382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).