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

C17H30F3NO4 — CID 90259253

IUPAC(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESCC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H30F3NO4/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20/h11-15H,4-10,21H2,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyADQGUYPBSOBLGU-AJNGGQMLSA-N
MW369.42 g/mol
LogP3.20
Rot. Bonds7

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

(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one (PubChem CID 90259253) has the molecular formula C17H30F3NO4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one.

Molecular Properties

Compound Name(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
PubChem CID90259253
Molecular FormulaC17H30F3NO4
Molecular Weight369.42 g/mol
Exact Mass369.21
IUPAC Name(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
SMILESCC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1OCCCC(F)(F)F
InChIInChI=1S/C17H30F3NO4/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20/h11-15H,4-10,21H2,1-3H3/t12-,13-,14-,15-/m0/s1
InChIKeyADQGUYPBSOBLGU-AJNGGQMLSA-N
XLogP3.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The IUPAC name of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one (CID 90259253) is (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one.
What is the SMILES notation for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The canonical SMILES for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one is CC(C)CO[C@H]1CCC[C@H](N)C(=O)O[C@@H](C)[C@@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
The InChIKey is ADQGUYPBSOBLGU-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H30F3NO4/c1-11(2)10-24-14-7-4-6-13(21)16(22)25-12(3)15(14)23-9-5-8-17(18,19)20/h11-15H,4-10,21H2,1-3H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one?
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one is sourced from PubChem (CID 90259253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).