tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate

C16H32N3O2+ — CID 90422686

IUPACtert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC[N+](C)(C2CCNCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-13-7-11-19(4,12-8-13)14-5-9-17-10-6-14/h13-14,17H,5-12H2,1-4H3/p+1
InChIKeyFHMDNRWQSGCSFJ-UHFFFAOYSA-O
MW298.45 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate

tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate (PubChem CID 90422686) has the molecular formula C16H32N3O2+ and a molecular weight of 298.45 g/mol. Its IUPAC name is tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate
PubChem CID90422686
Molecular FormulaC16H32N3O2+
Molecular Weight298.45 g/mol
Exact Mass298.25
IUPAC Nametert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CC[N+](C)(C2CCNCC2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-13-7-11-19(4,12-8-13)14-5-9-17-10-6-14/h13-14,17H,5-12H2,1-4H3/p+1
InChIKeyFHMDNRWQSGCSFJ-UHFFFAOYSA-O
XLogP1.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate?
The IUPAC name of tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate (CID 90422686) is tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate is CC(C)(C)OC(=O)NC1CC[N+](C)(C2CCNCC2)CC1.
What is the InChIKey of tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate?
The InChIKey is FHMDNRWQSGCSFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-13-7-11-19(4,12-8-13)14-5-9-17-10-6-14/h13-14,17H,5-12H2,1-4H3/p+1.
What are the key properties of tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate?
tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate has a molecular weight of 298.45 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-methyl-1-piperidin-4-ylpiperidin-1-ium-4-yl)carbamate is sourced from PubChem (CID 90422686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).