tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate

C18H36N2O4 — CID 131721052

IUPACtert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate
SMILESCOC(CCCCN1CCC(N(C)C(=O)OC(C)(C)C)CC1)OC
InChIInChI=1S/C18H36N2O4/c1-18(2,3)24-17(21)19(4)15-10-13-20(14-11-15)12-8-7-9-16(22-5)23-6/h15-16H,7-14H2,1-6H3
InChIKeyXMDZYNMYLJIWEZ-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.11
Rot. Bonds8

About tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate (PubChem CID 131721052) has the molecular formula C18H36N2O4 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate
PubChem CID131721052
Molecular FormulaC18H36N2O4
Molecular Weight344.50 g/mol
Exact Mass344.27
IUPAC Nametert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate
SMILESCOC(CCCCN1CCC(N(C)C(=O)OC(C)(C)C)CC1)OC
InChIInChI=1S/C18H36N2O4/c1-18(2,3)24-17(21)19(4)15-10-13-20(14-11-15)12-8-7-9-16(22-5)23-6/h15-16H,7-14H2,1-6H3
InChIKeyXMDZYNMYLJIWEZ-UHFFFAOYSA-N
XLogP3.11
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(5-aminopentyl)piperidin-4-yl]-N-methylcarbamate
CID 165368889
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
tert-butyl N-methyl-N-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]carbamate
CID 71861813
tert-butyl N-methyl-N-[1-[2-(2-methylcyclohexyl)oxyethyl]piperidin-4-yl]carbamate
CID 86898816
2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
methyl N-methyl-N-[1-(3-methylbutyl)piperidin-4-yl]carbamate
CID 157028689
tert-butyl N-[(3R)-1-(2-chloroacetyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 66566130
tert-butyl N-methyl-N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 119028664
methyl (2R)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propanoate
CID 95299629
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
tert-butyl N-methyl-N-[1-(3,3,3-trifluoro-2-hydroxypropyl)piperidin-3-yl]carbamate
CID 86792769

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate (CID 131721052) is tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate is COC(CCCCN1CCC(N(C)C(=O)OC(C)(C)C)CC1)OC.
What is the InChIKey of tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate?
The InChIKey is XMDZYNMYLJIWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4/c1-18(2,3)24-17(21)19(4)15-10-13-20(14-11-15)12-8-7-9-16(22-5)23-6/h15-16H,7-14H2,1-6H3.
What are the key properties of tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate has a molecular weight of 344.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5,5-dimethoxypentyl)piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 131721052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).