tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate

C21H30F3N5O4 — CID 171492958

IUPACtert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)OC(C)(C)C1
InChIInChI=1S/C21H30F3N5O4/c1-19(2,3)33-18(31)29-12-15(32-20(4,5)13-29)16(30)27-6-8-28(9-7-27)17-25-10-14(11-26-17)21(22,23)24/h10-11,15H,6-9,12-13H2,1-5H3/t15-/m1/s1
InChIKeyRFKFEAUUOCDGIM-OAHLLOKOSA-N
MW473.50 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate

tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate (PubChem CID 171492958) has the molecular formula C21H30F3N5O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
PubChem CID171492958
Molecular FormulaC21H30F3N5O4
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Nametert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)OC(C)(C)C1
InChIInChI=1S/C21H30F3N5O4/c1-19(2,3)33-18(31)29-12-15(32-20(4,5)13-29)16(30)27-6-8-28(9-7-27)17-25-10-14(11-26-17)21(22,23)24/h10-11,15H,6-9,12-13H2,1-5H3/t15-/m1/s1
InChIKeyRFKFEAUUOCDGIM-OAHLLOKOSA-N
XLogP2.56
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate with MolForge

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Related Compounds

[4-[(2-Methoxypyrimidin-5-yl)methyl]-2-methylmorpholin-2-yl]-morpholin-4-ylmethanone
CID 110268377
1-[4-(5-Methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742795
N,N-dimethyl-2-[4-(5-methylpyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 118745727
(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022553
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022731
tert-butyl N-[(2S)-1-[2-methoxyethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-yl]-N-methylcarbamate
CID 118928476
Tert-butyl 4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazine-1-carboxylate
CID 146218563
[(2S)-2-hydroxypropyl]-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
CID 146218725
2-Hydroxypropyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamic acid
CID 146218727
tert-butyl N-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]carbamate
CID 146218890
tert-butyl (S)-(1-(3-oxo-3-(4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propoxy)propan-2-yl)carbamate
CID 146218891
tert-butyl N-[(2S)-2-hydroxypropyl]-N-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]carbamate
CID 150047817

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate (CID 171492958) is tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)OC(C)(C)C1.
What is the InChIKey of tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
The InChIKey is RFKFEAUUOCDGIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30F3N5O4/c1-19(2,3)33-18(31)29-12-15(32-20(4,5)13-29)16(30)27-6-8-28(9-7-27)17-25-10-14(11-26-17)21(22,23)24/h10-11,15H,6-9,12-13H2,1-5H3/t15-/m1/s1.
What are the key properties of tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate?
tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-2,2-dimethyl-6-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]morpholine-4-carboxylate is sourced from PubChem (CID 171492958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).