methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate

C8H14N2O2 — CID 114694089

IUPACmethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate
SMILESCOC(=O)NCC1=CCNCC1
InChIInChI=1S/C8H14N2O2/c1-12-8(11)10-6-7-2-4-9-5-3-7/h2,9H,3-6H2,1H3,(H,10,11)
InChIKeyGQDWZVOKNKGBBX-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.26
Rot. Bonds2

About methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate

methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate (PubChem CID 114694089) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate.

Molecular Properties

Compound Namemethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate
PubChem CID114694089
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namemethyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate
SMILESCOC(=O)NCC1=CCNCC1
InChIInChI=1S/C8H14N2O2/c1-12-8(11)10-6-7-2-4-9-5-3-7/h2,9H,3-6H2,1H3,(H,10,11)
InChIKeyGQDWZVOKNKGBBX-UHFFFAOYSA-N
XLogP0.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate?
The IUPAC name of methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate (CID 114694089) is methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate.
What is the SMILES notation for methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate?
The canonical SMILES for methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate is COC(=O)NCC1=CCNCC1.
What is the InChIKey of methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate?
The InChIKey is GQDWZVOKNKGBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-8(11)10-6-7-2-4-9-5-3-7/h2,9H,3-6H2,1H3,(H,10,11).
What are the key properties of methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate?
methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate has a molecular weight of 170.21 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)carbamate is sourced from PubChem (CID 114694089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).