tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate

C17H33N3O2 — CID 171641647

IUPACtert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CCCNC2)C(C)(C)C1
InChIInChI=1S/C17H33N3O2/c1-16(2,3)22-15(21)19-9-10-20(17(4,5)13-19)12-14-7-6-8-18-11-14/h14,18H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyARSPTQDLRNOXAN-AWEZNQCLSA-N
MW311.47 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 171641647) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID171641647
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Nametert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@H]2CCCNC2)C(C)(C)C1
InChIInChI=1S/C17H33N3O2/c1-16(2,3)22-15(21)19-9-10-20(17(4,5)13-19)12-14-7-6-8-18-11-14/h14,18H,6-13H2,1-5H3/t14-/m0/s1
InChIKeyARSPTQDLRNOXAN-AWEZNQCLSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
CID 56773553
tert-butyl 4-(2-methoxyethyl)-3,3-dimethylpiperazine-1-carboxylate
CID 118704567
tert-butyl 4-[2-(piperidin-3-ylamino)acetyl]piperazine-1-carboxylate
CID 107244203
tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
CID 82564765
tert-butyl 4-[(piperidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241583
tert-butyl 4-[(3S)-piperidin-3-yl]piperidine-1-carboxylate
CID 96536723
tert-butyl 4-[(piperidin-3-ylmethylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 107256820
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
tert-butyl 3-[(piperidin-3-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249542
tert-butyl 3-piperidin-3-yloxypyrrolidine-1-carboxylate
CID 126844367
tert-butyl 3-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate (CID 171641647) is tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@H]2CCCNC2)C(C)(C)C1.
What is the InChIKey of tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ARSPTQDLRNOXAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-16(2,3)22-15(21)19-9-10-20(17(4,5)13-19)12-14-7-6-8-18-11-14/h14,18H,6-13H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 311.47 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 171641647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).