tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate

C18H36N2O3 — CID 103765951

IUPACtert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)CC(O)CNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N2O3/c1-17(2,3)11-15(21)13-19-12-14-7-9-20(10-8-14)16(22)23-18(4,5)6/h14-15,19,21H,7-13H2,1-6H3
InChIKeyLHEQJFIJWDMYDQ-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 103765951) has the molecular formula C18H36N2O3 and a molecular weight of 328.50 g/mol. Its IUPAC name is tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate
PubChem CID103765951
Molecular FormulaC18H36N2O3
Molecular Weight328.50 g/mol
Exact Mass328.27
IUPAC Nametert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)CC(O)CNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H36N2O3/c1-17(2,3)11-15(21)13-19-12-14-7-9-20(10-8-14)16(22)23-18(4,5)6/h14-15,19,21H,7-13H2,1-6H3
InChIKeyLHEQJFIJWDMYDQ-UHFFFAOYSA-N
XLogP3.02
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[(2-hydroxy-4-methylpentyl)amino]methyl]piperidine-1-carboxylate
CID 103765818
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 79699650
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103766005
tert-butyl 4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]piperidine-1-carboxylate
CID 103730102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate (CID 103765951) is tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)CC(O)CNCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is LHEQJFIJWDMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O3/c1-17(2,3)11-15(21)13-19-12-14-7-9-20(10-8-14)16(22)23-18(4,5)6/h14-15,19,21H,7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103765951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).