tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride

C32H63ClN6O6 — CID 160539598

IUPACtert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)NC[C@@H]1CCCNC1.CC(C)(C)OC(=O)N1CCC[C@@H](CN)C1.Cl
InChIInChI=1S/C13H24N2O3.C11H22N2O2.C8H16N2O.ClH/c1-10(16)14-8-11-6-5-7-15(9-11)12(17)18-13(2,3)4;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;1-7(11)10-6-8-3-2-4-9-5-8;/h11H,5-9H2,1-4H3,(H,14,16);9H,4-8,12H2,1-3H3;8-9H,2-6H2,1H3,(H,10,11);1H/t11-;9-;8-;/m001./s1
InChIKeyDOXLTLCUNLOQOB-UBHLSRMUSA-N
MW663.35 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride

tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride (PubChem CID 160539598) has the molecular formula C32H63ClN6O6 and a molecular weight of 663.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
PubChem CID160539598
Molecular FormulaC32H63ClN6O6
Molecular Weight663.35 g/mol
Exact Mass662.45
IUPAC Nametert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)NC[C@@H]1CCCNC1.CC(C)(C)OC(=O)N1CCC[C@@H](CN)C1.Cl
InChIInChI=1S/C13H24N2O3.C11H22N2O2.C8H16N2O.ClH/c1-10(16)14-8-11-6-5-7-15(9-11)12(17)18-13(2,3)4;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;1-7(11)10-6-8-3-2-4-9-5-8;/h11H,5-9H2,1-4H3,(H,14,16);9H,4-8,12H2,1-3H3;8-9H,2-6H2,1H3,(H,10,11);1H/t11-;9-;8-;/m001./s1
InChIKeyDOXLTLCUNLOQOB-UBHLSRMUSA-N
XLogP3.91
TPSA155.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.35
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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 (3R)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3R)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 158445212
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
Tert-butyl 4-[1,3-bis(2-oxopiperazin-1-yl)propyl]piperidine-1-carboxylate
CID 70131548
tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride
CID 118163567
Tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate
CID 139906674
Tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate
CID 139906679
Tert-butyl 4-(piperidine-1-carbonyl)piperidine-1-carboxylate;methane;piperidine
CID 142573502
tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;methane;bis(4-methyl-1-propan-2-ylpiperidine)
CID 157633330
tert-butyl 4-acetamido-4-methylpiperidine-1-carboxylate;N-(4-methylpiperidin-4-yl)acetamide
CID 158308356
tert-butyl 3-(ethylcarbamoyl)piperidine-1-carboxylate;N-ethylpiperidine-3-carboxamide;methane;hydrochloride
CID 158552486
tert-butyl (3R)-3-methylpiperidine-1-carboxylate;tert-butyl (3S)-3-methyl-4-propan-2-ylpiperazine-1-carboxylate;(2S)-2-methyl-1-propan-2-ylpiperazine
CID 158806682

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
The IUPAC name of 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) is tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride is CC(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(=O)NC[C@@H]1CCCNC1.CC(C)(C)OC(=O)N1CCC[C@@H](CN)C1.Cl.
What is the InChIKey of tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
The InChIKey is DOXLTLCUNLOQOB-UBHLSRMUSA-N. The full InChI is InChI=1S/C13H24N2O3.C11H22N2O2.C8H16N2O.ClH/c1-10(16)14-8-11-6-5-7-15(9-11)12(17)18-13(2,3)4;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;1-7(11)10-6-8-3-2-4-9-5-8;/h11H,5-9H2,1-4H3,(H,14,16);9H,4-8,12H2,1-3H3;8-9H,2-6H2,1H3,(H,10,11);1H/t11-;9-;8-;/m001./s1.
What are the key properties of tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride?
tert-butyl (3S)-3-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride has a molecular weight of 663.35 g/mol, XLogP of 3.91, 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-(acetamidomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 160539598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).