tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride

C32H57ClF6N6O6 — CID 159855704

IUPACtert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CN)C1.CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)C(F)(F)F)C1.Cl.O=C(NC[C@@H]1CCCNC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3.C11H22N2O2.C8H13F3N2O.ClH/c1-12(2,3)21-11(20)18-6-4-5-9(8-18)7-17-10(19)13(14,15)16;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-8(10,11)7(14)13-5-6-2-1-3-12-4-6;/h9H,4-8H2,1-3H3,(H,17,19);9H,4-8,12H2,1-3H3;6,12H,1-5H2,(H,13,14);1H/t2*9-;6-;/m001./s1
InChIKeyXEOOYDRORYTBKC-GGBPRPLTSA-N
MW771.28 g/mol
LogP4.99
Rot. Bonds5

About tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride

tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride (PubChem CID 159855704) has the molecular formula C32H57ClF6N6O6 and a molecular weight of 771.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
PubChem CID159855704
Molecular FormulaC32H57ClF6N6O6
Molecular Weight771.28 g/mol
Exact Mass770.39
IUPAC Nametert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CN)C1.CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)C(F)(F)F)C1.Cl.O=C(NC[C@@H]1CCCNC1)C(F)(F)F
InChIInChI=1S/C13H21F3N2O3.C11H22N2O2.C8H13F3N2O.ClH/c1-12(2,3)21-11(20)18-6-4-5-9(8-18)7-17-10(19)13(14,15)16;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-8(10,11)7(14)13-5-6-2-1-3-12-4-6;/h9H,4-8H2,1-3H3,(H,17,19);9H,4-8,12H2,1-3H3;6,12H,1-5H2,(H,13,14);1H/t2*9-;6-;/m001./s1
InChIKeyXEOOYDRORYTBKC-GGBPRPLTSA-N
XLogP4.99
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.28
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3S)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 157130990
tert-butyl 4-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate;methane;2,2,2-trifluoro-N-(4-methylpiperidin-4-yl)acetamide;dihydrochloride
CID 157829600
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 5-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate;[5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylimino-iminoazanium
CID 158798217
tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 159310433
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[4-[(2,2,2-trifluoroacetyl)amino]piperidin-4-yl]methyl]acetamide;hydrochloride
CID 159828934
Tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 175810514
Tert-butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate;3,3-difluoropiperidine
CID 176559232
cis-1-Boc-4-amino-3-(trifluoromethyl)piperidine
CID 176472255
tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 160539598
tert-butyl (3S)-3-(2,2-difluoroethylcarbamoyl)piperidine-1-carboxylate;(3S)-N-(2,2-difluoroethyl)piperidine-3-carboxamide;hydrochloride
CID 165021236

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride (CID 159855704) is tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride is CC(C)(C)OC(=O)N1CCC[C@@H](CN)C1.CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)C(F)(F)F)C1.Cl.O=C(NC[C@@H]1CCCNC1)C(F)(F)F.
What is the InChIKey of tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
The InChIKey is XEOOYDRORYTBKC-GGBPRPLTSA-N. The full InChI is InChI=1S/C13H21F3N2O3.C11H22N2O2.C8H13F3N2O.ClH/c1-12(2,3)21-11(20)18-6-4-5-9(8-18)7-17-10(19)13(14,15)16;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;9-8(10,11)7(14)13-5-6-2-1-3-12-4-6;/h9H,4-8H2,1-3H3,(H,17,19);9H,4-8,12H2,1-3H3;6,12H,1-5H2,(H,13,14);1H/t2*9-;6-;/m001./s1.
What are the key properties of tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride has a molecular weight of 771.28 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 159855704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).