(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride

C49H79Cl2F18N9O20 — CID 160675614

IUPAC(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride
SMILESCC(=O)[C@@H](O)CC(=O)O.CC(=O)[C@@]1(C(F)(F)F)CNC(C)(C)O1.CC(=O)[C@H](O)CC(=O)O.CC(=O)[C@](O)(CN)C(F)(F)F.CC(=O)[C@]1(C(F)(F)F)CNC(C)(C)O1.CC1(C)NC[C@@](C(N)=O)(C(F)(F)F)O1.CC1(C)NC[C@](C(N)=O)(C(F)(F)F)O1.Cl.Cl.NC[C@](O)(C(N)=O)C(F)(F)F
InChIInChI=1S/2C8H12F3NO2.2C7H11F3N2O2.C5H8F3NO2.2C5H8O4.C4H7F3N2O2.2ClH/c2*1-5(13)7(8(9,10)11)4-12-6(2,3)14-7;2*1-5(2)12-3-6(14-5,4(11)13)7(8,9)10;1-3(10)4(11,2-9)5(6,7)8;2*1-3(6)4(7)2-5(8)9;5-4(6,7)3(11,1-8)2(9)10;;/h2*12H,4H2,1-3H3;2*12H,3H2,1-2H3,(H2,11,13);11H,2,9H2,1H3;2*4,7H,2H2,1H3,(H,8,9);11H,1,8H2,(H2,9,10);2*1H/t2*7-;2*6-;3*4-;3-;;/m10101100../s1
InChIKeyYEYVALRWCOJDSL-RFSZVIPGSA-N
MW1527.08 g/mol
LogP0.94
Rot. Bonds14

About (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride

(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride (PubChem CID 160675614) has the molecular formula C49H79Cl2F18N9O20 and a molecular weight of 1527.08 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride
PubChem CID160675614
Molecular FormulaC49H79Cl2F18N9O20
Molecular Weight1527.08 g/mol
Exact Mass1525.45
IUPAC Name(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride
SMILESCC(=O)[C@@H](O)CC(=O)O.CC(=O)[C@@]1(C(F)(F)F)CNC(C)(C)O1.CC(=O)[C@H](O)CC(=O)O.CC(=O)[C@](O)(CN)C(F)(F)F.CC(=O)[C@]1(C(F)(F)F)CNC(C)(C)O1.CC1(C)NC[C@@](C(N)=O)(C(F)(F)F)O1.CC1(C)NC[C@](C(N)=O)(C(F)(F)F)O1.Cl.Cl.NC[C@](O)(C(N)=O)C(F)(F)F
InChIInChI=1S/2C8H12F3NO2.2C7H11F3N2O2.C5H8F3NO2.2C5H8O4.C4H7F3N2O2.2ClH/c2*1-5(13)7(8(9,10)11)4-12-6(2,3)14-7;2*1-5(2)12-3-6(14-5,4(11)13)7(8,9)10;1-3(10)4(11,2-9)5(6,7)8;2*1-3(6)4(7)2-5(8)9;5-4(6,7)3(11,1-8)2(9)10;;/h2*12H,4H2,1-3H3;2*12H,3H2,1-2H3,(H2,11,13);11H,2,9H2,1H3;2*4,7H,2H2,1H3,(H,8,9);11H,1,8H2,(H2,9,10);2*1H/t2*7-;2*6-;3*4-;3-;;/m10101100../s1
InChIKeyYEYVALRWCOJDSL-RFSZVIPGSA-N
XLogP0.94
TPSA507.22 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.08
LogP ≤ 50.94
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Analyze (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride with MolForge

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Related Compounds

bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride
CID 158969435
4-amino-3-hydroxybutan-2-one
CID 22025309
ethanethioic S-acid;2-hydroxybutanedioic acid
CID 174988031
2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide
CID 90424362
4-amino-3-hydroxybutan-2-one;molecular hydrogen
CID 144542885
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
5-(trifluoromethyl)-4H-1,2-oxazole-5-carboxamide
CID 175807498
(3R,4R,5R)-3,4-diacetyl-3,4,5,6-tetrahydroxy-7-oxooctanoic acid
CID 141451459
2-deuterio-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 175992393
2-hydroxybutanedioic acid;1,3-oxazolidine;hydrochloride
CID 175569616
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
acetic acid;copper;2-hydroxybutanedioic acid
CID 175107089

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride?
The IUPAC name of (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride (CID 160675614) is (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride.
What is the SMILES notation for (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride?
The canonical SMILES for (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride is CC(=O)[C@@H](O)CC(=O)O.CC(=O)[C@@]1(C(F)(F)F)CNC(C)(C)O1.CC(=O)[C@H](O)CC(=O)O.CC(=O)[C@](O)(CN)C(F)(F)F.CC(=O)[C@]1(C(F)(F)F)CNC(C)(C)O1.CC1(C)NC[C@@](C(N)=O)(C(F)(F)F)O1.CC1(C)NC[C@](C(N)=O)(C(F)(F)F)O1.Cl.Cl.NC[C@](O)(C(N)=O)C(F)(F)F.
What is the InChIKey of (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride?
The InChIKey is YEYVALRWCOJDSL-RFSZVIPGSA-N. The full InChI is InChI=1S/2C8H12F3NO2.2C7H11F3N2O2.C5H8F3NO2.2C5H8O4.C4H7F3N2O2.2ClH/c2*1-5(13)7(8(9,10)11)4-12-6(2,3)14-7;2*1-5(2)12-3-6(14-5,4(11)13)7(8,9)10;1-3(10)4(11,2-9)5(6,7)8;2*1-3(6)4(7)2-5(8)9;5-4(6,7)3(11,1-8)2(9)10;;/h2*12H,4H2,1-3H3;2*12H,3H2,1-2H3,(H2,11,13);11H,2,9H2,1H3;2*4,7H,2H2,1H3,(H,8,9);11H,1,8H2,(H2,9,10);2*1H/t2*7-;2*6-;3*4-;3-;;/m10101100../s1.
What are the key properties of (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride?
(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride has a molecular weight of 1527.08 g/mol, XLogP of 0.94, 14 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride is sourced from PubChem (CID 160675614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).