tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid

C25H45F3N4O6 — CID 163508004

IUPACtert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O3.C9H18N2O.C2HF3O2/c1-14(2,3)19-13(18)16-8-6-11(7-9-16)10-12(17)15(4)5;1-11(2)9(12)7-8-3-5-10-6-4-8;3-2(4,5)1(6)7/h11H,6-10H2,1-5H3;8,10H,3-7H2,1-2H3;(H,6,7)
InChIKeyYCDINUWNTWZIGI-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid

tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 163508004) has the molecular formula C25H45F3N4O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID163508004
Molecular FormulaC25H45F3N4O6
Molecular Weight554.65 g/mol
Exact Mass554.33
IUPAC Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H26N2O3.C9H18N2O.C2HF3O2/c1-14(2,3)19-13(18)16-8-6-11(7-9-16)10-12(17)15(4)5;1-11(2)9(12)7-8-3-5-10-6-4-8;3-2(4,5)1(6)7/h11H,6-10H2,1-5H3;8,10H,3-7H2,1-2H3;(H,6,7)
InChIKeyYCDINUWNTWZIGI-UHFFFAOYSA-N
XLogP3.21
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;2,2,2-trifluoroacetic acid
CID 90042504
tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 158445212
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 160533765
tert-butyl (3R)-3-acetamidopiperidine-1-carboxylate;N-[(3R)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 163787346
tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 163787347
Azetidin-1-yl(piperidin-4-yl)methanone;tert-butyl 4-(azetidine-1-carbonyl)piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 164165635
Tert-butyl 4-(piperidin-4-ylmethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 174641846
tert-butyl 3-acetamido-3-methylpiperidine-1-carboxylate;N-(3-methylpiperidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 175231854
Tert-butyl 7-(difluoromethyl)-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 71305456
Tert-butyl 5,5-difluoro-10-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 171397479
Tert-butyl 4-{[(2,2-difluoroethyl)carbamoyl]methyl}piperidine-1-carboxylate
CID 175651364
Tert-butyl 7,7-difluoro-8-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176451743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid (CID 163508004) is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.CN(C)C(=O)CC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is YCDINUWNTWZIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.C9H18N2O.C2HF3O2/c1-14(2,3)19-13(18)16-8-6-11(7-9-16)10-12(17)15(4)5;1-11(2)9(12)7-8-3-5-10-6-4-8;3-2(4,5)1(6)7/h11H,6-10H2,1-5H3;8,10H,3-7H2,1-2H3;(H,6,7).
What are the key properties of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid?
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.65 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperidine-1-carboxylate;N,N-dimethyl-2-piperidin-4-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).