tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate

C28H51N3O4 — CID 142164999

IUPACtert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(C2CNCC(C3CC(C)CCN3C(=O)OC(C)(C)C)C2C)C1
InChIInChI=1S/C28H51N3O4/c1-18-10-12-30(25(32)34-27(4,5)6)23(14-18)21-16-29-17-22(20(21)3)24-15-19(2)11-13-31(24)26(33)35-28(7,8)9/h18-24,29H,10-17H2,1-9H3
InChIKeyFZJIOOPBKBXUMX-UHFFFAOYSA-N
MW493.73 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate (PubChem CID 142164999) has the molecular formula C28H51N3O4 and a molecular weight of 493.73 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate
PubChem CID142164999
Molecular FormulaC28H51N3O4
Molecular Weight493.73 g/mol
Exact Mass493.39
IUPAC Nametert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C(C2CNCC(C3CC(C)CCN3C(=O)OC(C)(C)C)C2C)C1
InChIInChI=1S/C28H51N3O4/c1-18-10-12-30(25(32)34-27(4,5)6)23(14-18)21-16-29-17-22(20(21)3)24-15-19(2)11-13-31(24)26(33)35-28(7,8)9/h18-24,29H,10-17H2,1-9H3
InChIKeyFZJIOOPBKBXUMX-UHFFFAOYSA-N
XLogP5.53
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate (CID 142164999) is tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C(C2CNCC(C3CC(C)CCN3C(=O)OC(C)(C)C)C2C)C1.
What is the InChIKey of tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?
The InChIKey is FZJIOOPBKBXUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N3O4/c1-18-10-12-30(25(32)34-27(4,5)6)23(14-18)21-16-29-17-22(20(21)3)24-15-19(2)11-13-31(24)26(33)35-28(7,8)9/h18-24,29H,10-17H2,1-9H3.
What are the key properties of tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate?
tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate has a molecular weight of 493.73 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-[4-methyl-5-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]piperidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142164999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).