(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride

C15H25ClF3NO4 — CID 162304615

IUPAC(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@H](CC(F)(F)F)[C@H]1OC1CCCC1.Cl
InChIInChI=1S/C15H24F3NO4.ClH/c1-9-13(23-11-4-2-3-5-11)10(6-15(16,17)18)7-21-8-12(19)14(20)22-9;/h9-13H,2-8,19H2,1H3;1H/t9-,10-,12-,13-;/m0./s1
InChIKeyAKUMVLQRLWUXSD-CSJCYIGJSA-N
MW375.82 g/mol
LogP2.59
Rot. Bonds3

About (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride

(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride (PubChem CID 162304615) has the molecular formula C15H25ClF3NO4 and a molecular weight of 375.82 g/mol. Its IUPAC name is (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
PubChem CID162304615
Molecular FormulaC15H25ClF3NO4
Molecular Weight375.82 g/mol
Exact Mass375.14
IUPAC Name(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride
SMILESC[C@@H]1OC(=O)[C@@H](N)COC[C@H](CC(F)(F)F)[C@H]1OC1CCCC1.Cl
InChIInChI=1S/C15H24F3NO4.ClH/c1-9-13(23-11-4-2-3-5-11)10(6-15(16,17)18)7-21-8-12(19)14(20)22-9;/h9-13H,2-8,19H2,1H3;1H/t9-,10-,12-,13-;/m0./s1
InChIKeyAKUMVLQRLWUXSD-CSJCYIGJSA-N
XLogP2.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

N-[8-cyclopentyloxy-9-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-3-yl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 123222501
(3S,7S,8S,9S)-3-amino-7,8-dicyclopentyloxy-9-methyloxonan-2-one
CID 123553602
(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
CID 130198615
(3S,7S,8S,9S)-3-amino-9-methyl-7,8-bis(2-methylpropoxy)-1,5-dioxonan-2-one
CID 86701298
(3S,7R,8R,9S)-3-amino-9-methyl-7-(3-phenylpropyl)-8-[[4-(trifluoromethoxy)phenyl]methyl]-1,5-dioxonan-2-one;hydrochloride
CID 162314675
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-2-oxo-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123497848
3-amino-8-butyl-7-(4-fluoro-4-methylpentoxy)-9-methyl-1,5-dioxonan-2-one
CID 123947886
(3S,7R,8R,9S)-3-amino-8-benzyl-7-(cyclopropylmethyl)-9-methyl-1,5-dioxonan-2-one;hydrochloride
CID 162316576
cis-(1R,2S)-2-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 96628447
cis-(1S,2R)-2-(2,2,2-trifluoroethyl)cyclohexan-1-amine
CID 96628448
(3S,7R,8R,9S)-8-cyclopentyloxy-9-methyl-3-(methylamino)-7-(3-methylbutyl)oxonan-2-one
CID 129304934
(3S,7R,8R,9S)-3-amino-9-methyl-7-[(4-methylphenyl)methyl]-8-(4,4,4-trifluorobutoxy)oxonan-2-one;hydrochloride
CID 162316815

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride?
The IUPAC name of (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride (CID 162304615) is (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride.
What is the SMILES notation for (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride?
The canonical SMILES for (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride is C[C@@H]1OC(=O)[C@@H](N)COC[C@H](CC(F)(F)F)[C@H]1OC1CCCC1.Cl.
What is the InChIKey of (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride?
The InChIKey is AKUMVLQRLWUXSD-CSJCYIGJSA-N. The full InChI is InChI=1S/C15H24F3NO4.ClH/c1-9-13(23-11-4-2-3-5-11)10(6-15(16,17)18)7-21-8-12(19)14(20)22-9;/h9-13H,2-8,19H2,1H3;1H/t9-,10-,12-,13-;/m0./s1.
What are the key properties of (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride?
(3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride has a molecular weight of 375.82 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8R,9S)-3-amino-8-cyclopentyloxy-9-methyl-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-2-one;hydrochloride is sourced from PubChem (CID 162304615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).