tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate

C18H36N2O2 — CID 104537832

IUPACtert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
SMILESCCC(NCC1(C)CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C18H36N2O2/c1-8-15(14(2)3)19-13-18(7)9-11-20(12-10-18)16(21)22-17(4,5)6/h14-15,19H,8-13H2,1-7H3
InChIKeyPNFSTFICACYOKB-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 104537832) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
PubChem CID104537832
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Nametert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
SMILESCCC(NCC1(C)CCN(C(=O)OC(C)(C)C)CC1)C(C)C
InChIInChI=1S/C18H36N2O2/c1-8-15(14(2)3)19-13-18(7)9-11-20(12-10-18)16(21)22-17(4,5)6/h14-15,19H,8-13H2,1-7H3
InChIKeyPNFSTFICACYOKB-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 104537831
tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-methyl-4-[(1-methylsulfonylpropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104537826
tert-butyl 4-[2-(2-methylpentan-3-ylamino)ethyl]piperazine-1-carboxylate
CID 103781396
tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107442987
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 4-methyl-4-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 86789124
tert-butyl 3-[2-(2-methylpentan-3-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103782504
tert-butyl 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254572
tert-butyl 4-[(cyclopent-3-ene-1-carbonylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 86788331
tert-butyl 3-methyl-3-[(pentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate (CID 104537832) is tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate is CCC(NCC1(C)CCN(C(=O)OC(C)(C)C)CC1)C(C)C.
What is the InChIKey of tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is PNFSTFICACYOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2/c1-8-15(14(2)3)19-13-18(7)9-11-20(12-10-18)16(21)22-17(4,5)6/h14-15,19H,8-13H2,1-7H3.
What are the key properties of tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 312.50 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 104537832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).