tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate

C13H23NO4 — CID 171809300

IUPACtert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC2(C1)OCCO2
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(15)14-9-10-4-5-13(8-10)16-6-7-17-13/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyCYWIPCSZRWHHNP-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.05
Rot. Bonds2

About tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate

tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate (PubChem CID 171809300) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate
PubChem CID171809300
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC2(C1)OCCO2
InChIInChI=1S/C13H23NO4/c1-12(2,3)18-11(15)14-9-10-4-5-13(8-10)16-6-7-17-13/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyCYWIPCSZRWHHNP-UHFFFAOYSA-N
XLogP2.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate (CID 171809300) is tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate is CC(C)(C)OC(=O)NCC1CCC2(C1)OCCO2.
What is the InChIKey of tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate?
The InChIKey is CYWIPCSZRWHHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)18-11(15)14-9-10-4-5-13(8-10)16-6-7-17-13/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate?
tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate has a molecular weight of 257.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,4-dioxaspiro[4.4]nonan-8-ylmethyl)carbamate is sourced from PubChem (CID 171809300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).