tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid

C29H53F3N4O4 — CID 158595437

IUPACtert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCCC1.CC1CNCCC1N1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O2.C11H22N2.C2HF3O2/c1-13-12-18(15(19)20-16(2,3)4)11-8-14(13)17-9-6-5-7-10-17;1-10-9-12-6-5-11(10)13-7-3-2-4-8-13;3-2(4,5)1(6)7/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3;(H,6,7)
InChIKeyOXNYMWMWBRGOJR-UHFFFAOYSA-N
MW578.76 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid

tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid (PubChem CID 158595437) has the molecular formula C29H53F3N4O4 and a molecular weight of 578.76 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid
PubChem CID158595437
Molecular FormulaC29H53F3N4O4
Molecular Weight578.76 g/mol
Exact Mass578.40
IUPAC Nametert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCCC1.CC1CNCCC1N1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O2.C11H22N2.C2HF3O2/c1-13-12-18(15(19)20-16(2,3)4)11-8-14(13)17-9-6-5-7-10-17;1-10-9-12-6-5-11(10)13-7-3-2-4-8-13;3-2(4,5)1(6)7/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3;(H,6,7)
InChIKeyOXNYMWMWBRGOJR-UHFFFAOYSA-N
XLogP5.22
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.76
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158002516
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
CID 158263445
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158536579
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;tert-butyl N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 158545492
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160606435
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
Tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 175810514
Tert-butyl 4-(4-fluoropiperidin-1-yl)piperidine-1-carboxylate;4-fluoro-1-piperidin-4-ylpiperidine
CID 161536251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid (CID 158595437) is tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid is CC1CN(C(=O)OC(C)(C)C)CCC1N1CCCCC1.CC1CNCCC1N1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid?
The InChIKey is OXNYMWMWBRGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2.C11H22N2.C2HF3O2/c1-13-12-18(15(19)20-16(2,3)4)11-8-14(13)17-9-6-5-7-10-17;1-10-9-12-6-5-11(10)13-7-3-2-4-8-13;3-2(4,5)1(6)7/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3;(H,6,7).
What are the key properties of tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid?
tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid has a molecular weight of 578.76 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158595437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).