tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid

C21H37F3N4O6 — CID 163787347

IUPACtert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)N[C@H]1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O3.C7H14N2O.C2HF3O2/c1-9(15)13-10-6-5-7-14(8-10)11(16)17-12(2,3)4;1-6(10)9-7-3-2-4-8-5-7;3-2(4,5)1(6)7/h10H,5-8H2,1-4H3,(H,13,15);7-8H,2-5H2,1H3,(H,9,10);(H,6,7)/t10-;7-;/m00./s1
InChIKeyITRXPEIODQFFBF-XMROWGERSA-N
MW498.54 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid

tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 163787347) has the molecular formula C21H37F3N4O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID163787347
Molecular FormulaC21H37F3N4O6
Molecular Weight498.54 g/mol
Exact Mass498.27
IUPAC Nametert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)N[C@H]1CCCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O3.C7H14N2O.C2HF3O2/c1-9(15)13-10-6-5-7-14(8-10)11(16)17-12(2,3)4;1-6(10)9-7-3-2-4-8-5-7;3-2(4,5)1(6)7/h10H,5-8H2,1-4H3,(H,13,15);7-8H,2-5H2,1H3,(H,9,10);(H,6,7)/t10-;7-;/m00./s1
InChIKeyITRXPEIODQFFBF-XMROWGERSA-N
XLogP2.03
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-Butyl (3S)-3-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 45158813
Tert-butyl 3-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 49759119
Tert-butyl 4-(4-cyclopropylpiperazin-1-yl)-4-((2,2,2-trifluoroacetamido)methyl)piperidine-1-carboxylate
CID 57989615
1-(4-Piperazin-1-yl-piperidin-1-yl)-ethanone trifluoroacetate
CID 67071352
3,3-Difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 67501031
4,4-Difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 69046404
Tert-butyl piperazine-1-carboxylate;4-(2,2,3,3,3-pentafluoropropyl)piperazine-1-carboxylic acid
CID 118256147
Tert-butyl 4-[3-(ethylcarbamoyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]piperidine-1-carboxylate
CID 140053318
(1,1,1-Trifluoro-2-methylpropan-2-yl) 4-piperazin-1-ylpiperidine-1-carboxylate
CID 140154015
[(3R)-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid;molecular hydrogen
CID 156710691
tert-butyl (3S)-4-ethyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-ethyl-2-methylpiperazine;sulfane;2,2,2-trifluoroacetic acid
CID 157240515
lithium;tert-butyl (2R)-2-(methylaminomethyl)piperidine-1-carboxylate;tert-butyl (2R)-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;hydroxide
CID 157689486

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid (CID 163787347) is tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid is CC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)N[C@H]1CCCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ITRXPEIODQFFBF-XMROWGERSA-N. The full InChI is InChI=1S/C12H22N2O3.C7H14N2O.C2HF3O2/c1-9(15)13-10-6-5-7-14(8-10)11(16)17-12(2,3)4;1-6(10)9-7-3-2-4-8-5-7;3-2(4,5)1(6)7/h10H,5-8H2,1-4H3,(H,13,15);7-8H,2-5H2,1H3,(H,9,10);(H,6,7)/t10-;7-;/m00./s1.
What are the key properties of tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 498.54 g/mol, XLogP of 2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163787347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).