(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one

C12H20F3NO4 — CID 130198615

IUPAC(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)COCC[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-8-10(19-5-2-4-12(13,14)15)3-6-18-7-9(16)11(17)20-8/h8-10H,2-7,16H2,1H3/t8-,9-,10+/m0/s1
InChIKeyVLULNWUHNMDGLB-LPEHRKFASA-N
MW299.29 g/mol
LogP1.39
Rot. Bonds4

About (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one

(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one (PubChem CID 130198615) has the molecular formula C12H20F3NO4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one.

Molecular Properties

Compound Name(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
PubChem CID130198615
Molecular FormulaC12H20F3NO4
Molecular Weight299.29 g/mol
Exact Mass299.13
IUPAC Name(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
SMILESC[C@@H]1OC(=O)[C@@H](N)COCC[C@H]1OCCCC(F)(F)F
InChIInChI=1S/C12H20F3NO4/c1-8-10(19-5-2-4-12(13,14)15)3-6-18-7-9(16)11(17)20-8/h8-10H,2-7,16H2,1H3/t8-,9-,10+/m0/s1
InChIKeyVLULNWUHNMDGLB-LPEHRKFASA-N
XLogP1.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one with MolForge

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Related Compounds

3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
CID 123947886
(3S,7S,8S,9S)-3-amino-9-methyl-7-(2-methylpropoxy)-8-(4,4,4-trifluorobutoxy)oxonan-2-one
CID 90259253
tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130199060
(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
CID 162316815
(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
CID 162304615
[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
CID 153077461
(3S,8S,9R,10S)-3-amino-8-benzyl-10-methyl-9-(2-methylpropoxy)-1,5-dioxecan-2-one
CID 121460717
2-amino-2-methyl-5-(oxolan-3-yloxy)pentanamide
CID 63557887
3-(3-methoxy-3-methylbutoxy)oxan-4-amine
CID 106665295
2,2-dimethyl-5-(3,3,3-trifluoropropoxy)cyclopentan-1-amine
CID 82954432
[4-methoxy-2-[[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(4,4,4-trifluorobutoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 90270597
[(2S,3R,8S)-8-amino-2-methyl-9-oxooxonan-3-yl] cyclopentanecarboxylate
CID 130205012

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one?
The IUPAC name of (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one (CID 130198615) is (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one.
What is the SMILES notation for (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one?
The canonical SMILES for (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one is C[C@@H]1OC(=O)[C@@H](N)COCC[C@H]1OCCCC(F)(F)F.
What is the InChIKey of (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one?
The InChIKey is VLULNWUHNMDGLB-LPEHRKFASA-N. The full InChI is InChI=1S/C12H20F3NO4/c1-8-10(19-5-2-4-12(13,14)15)3-6-18-7-9(16)11(17)20-8/h8-10H,2-7,16H2,1H3/t8-,9-,10+/m0/s1.
What are the key properties of (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one?
(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one has a molecular weight of 299.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one is sourced from PubChem (CID 130198615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).