tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate

C17H23NO5 — CID 140841204

IUPACtert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
SMILESCN(CC1OCCc2ccc3c(c21)OCO3)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(19)18(4)9-13-14-11(7-8-20-13)5-6-12-15(14)22-10-21-12/h5-6,13H,7-10H2,1-4H3
InChIKeyQFHSUBJGPYWTCB-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate

tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate (PubChem CID 140841204) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
PubChem CID140841204
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Nametert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate
SMILESCN(CC1OCCc2ccc3c(c21)OCO3)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(19)18(4)9-13-14-11(7-8-20-13)5-6-12-15(14)22-10-21-12/h5-6,13H,7-10H2,1-4H3
InChIKeyQFHSUBJGPYWTCB-UHFFFAOYSA-N
XLogP2.90
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate (CID 140841204) is tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate is CN(CC1OCCc2ccc3c(c21)OCO3)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate?
The InChIKey is QFHSUBJGPYWTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(19)18(4)9-13-14-11(7-8-20-13)5-6-12-15(14)22-10-21-12/h5-6,13H,7-10H2,1-4H3.
What are the key properties of tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate?
tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate has a molecular weight of 321.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-9-ylmethyl)-N-methylcarbamate is sourced from PubChem (CID 140841204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).