tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

C24H43F3N4O5 — CID 158445212

IUPACtert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
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
InChIInChI=1S/C13H21F3N2O3.C11H22N2O2/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/h9H,4-8H2,1-3H3,(H,17,19);9H,4-8,12H2,1-3H3/t2*9-/m11/s1
InChIKeyHDHRMPMAIPJSKT-USJXWOKUSA-N
MW524.63 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 158445212) has the molecular formula C24H43F3N4O5 and a molecular weight of 524.63 g/mol. Its IUPAC name is tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID158445212
Molecular FormulaC24H43F3N4O5
Molecular Weight524.63 g/mol
Exact Mass524.32
IUPAC Nametert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
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
InChIInChI=1S/C13H21F3N2O3.C11H22N2O2/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/h9H,4-8H2,1-3H3,(H,17,19);9H,4-8,12H2,1-3H3/t2*9-/m11/s1
InChIKeyHDHRMPMAIPJSKT-USJXWOKUSA-N
XLogP3.90
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 105514506
tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 97172247
Tert-butyl 3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 45158812
tert-Butyl (3R)-3-[(2,2,2-trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 45158814
tert-Butyl (3S)-3-[(2,2,2-trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 51900807
tert-butyl (3S,4R)-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 58440154
Tert-butyl 3-methyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 76786742
Tert-butyl 3-[(2,2,2-trifluoroethylamino)methyl]piperidine-1-carboxylate
CID 80553208
Tert-butyl 4-(4-methylpiperazin-1-yl)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 89812113
Tert-butyl 4-amino-3-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 117761312
tert-butyl N-[(4,4-difluoropiperidin-3-yl)methyl]-N-methylcarbamate
CID 142528438
Tert-butyl 4,4-difluoro-3-(methylaminomethyl)piperidine-1-carboxylate
CID 148135233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 158445212) is tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate 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.
What is the InChIKey of tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is HDHRMPMAIPJSKT-USJXWOKUSA-N. The full InChI is InChI=1S/C13H21F3N2O3.C11H22N2O2/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/h9H,4-8H2,1-3H3,(H,17,19);9H,4-8,12H2,1-3H3/t2*9-/m11/s1.
What are the key properties of tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 524.63 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158445212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).