tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate

C11H19NO3 — CID 131126565

IUPACtert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1=CCOCC1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(13)12-8-9-4-6-14-7-5-9/h4H,5-8H2,1-3H3,(H,12,13)
InChIKeyHGHFUQGTVIEZCW-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.86
Rot. Bonds2

About tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate

tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate (PubChem CID 131126565) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate
PubChem CID131126565
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1=CCOCC1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(13)12-8-9-4-6-14-7-5-9/h4H,5-8H2,1-3H3,(H,12,13)
InChIKeyHGHFUQGTVIEZCW-UHFFFAOYSA-N
XLogP1.86
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate (CID 131126565) is tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC1=CCOCC1.
What is the InChIKey of tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate?
The InChIKey is HGHFUQGTVIEZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(13)12-8-9-4-6-14-7-5-9/h4H,5-8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate?
tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate has a molecular weight of 213.28 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,6-dihydro-2H-pyran-4-ylmethyl)carbamate is sourced from PubChem (CID 131126565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).