bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid

C32H60N6O8 — CID 56773553

IUPACbis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCCNC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCCNC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C15H29N3O2.C2H2O4/c2*1-15(2,3)20-14(19)18-9-7-17(8-10-18)12-13-5-4-6-16-11-13;3-1(4)2(5)6/h2*13,16H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRLBCEYIQRJTURE-UHFFFAOYSA-N
MW656.87 g/mol
LogP2.23
Rot. Bonds4

About bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid

bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid (PubChem CID 56773553) has the molecular formula C32H60N6O8 and a molecular weight of 656.87 g/mol. Its IUPAC name is bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
PubChem CID56773553
Molecular FormulaC32H60N6O8
Molecular Weight656.87 g/mol
Exact Mass656.45
IUPAC Namebis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCCNC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCCNC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/2C15H29N3O2.C2H2O4/c2*1-15(2,3)20-14(19)18-9-7-17(8-10-18)12-13-5-4-6-16-11-13;3-1(4)2(5)6/h2*13,16H,4-12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyRLBCEYIQRJTURE-UHFFFAOYSA-N
XLogP2.23
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.87
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,3-dimethyl-4-[[(3S)-piperidin-3-yl]methyl]piperazine-1-carboxylate
CID 171641647
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
CID 95972827
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-[2-(piperidin-3-ylamino)acetyl]piperazine-1-carboxylate
CID 107244203
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
CID 82564765
tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 82565214
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-(piperidin-3-ylamino)piperidine-1-carboxylate
CID 107241648
4-tert-butyl-1-[[(3R)-piperidin-3-yl]methyl]piperidine;ethane
CID 166490138

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid?
The IUPAC name of bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid (CID 56773553) is bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid.
What is the SMILES notation for bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid?
The canonical SMILES for bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid is CC(C)(C)OC(=O)N1CCN(CC2CCCNC2)CC1.CC(C)(C)OC(=O)N1CCN(CC2CCCNC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid?
The InChIKey is RLBCEYIQRJTURE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H29N3O2.C2H2O4/c2*1-15(2,3)20-14(19)18-9-7-17(8-10-18)12-13-5-4-6-16-11-13;3-1(4)2(5)6/h2*13,16H,4-12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid?
bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid has a molecular weight of 656.87 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid is sourced from PubChem (CID 56773553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).