tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate

C17H23NO3 — CID 165145590

IUPACtert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
SMILESC=Cc1cccc2c1C(CNC(=O)OC(C)(C)C)OCC2
InChIInChI=1S/C17H23NO3/c1-5-12-7-6-8-13-9-10-20-14(15(12)13)11-18-16(19)21-17(2,3)4/h5-8,14H,1,9-11H2,2-4H3,(H,18,19)
InChIKeyRUXVDLFQGSFUID-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.47
Rot. Bonds3

About tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate

tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate (PubChem CID 165145590) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
PubChem CID165145590
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate
SMILESC=Cc1cccc2c1C(CNC(=O)OC(C)(C)C)OCC2
InChIInChI=1S/C17H23NO3/c1-5-12-7-6-8-13-9-10-20-14(15(12)13)11-18-16(19)21-17(2,3)4/h5-8,14H,1,9-11H2,2-4H3,(H,18,19)
InChIKeyRUXVDLFQGSFUID-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate (CID 165145590) is tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate is C=Cc1cccc2c1C(CNC(=O)OC(C)(C)C)OCC2.
What is the InChIKey of tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
The InChIKey is RUXVDLFQGSFUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-5-12-7-6-8-13-9-10-20-14(15(12)13)11-18-16(19)21-17(2,3)4/h5-8,14H,1,9-11H2,2-4H3,(H,18,19).
What are the key properties of tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate?
tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8-ethenyl-3,4-dihydro-1H-isochromen-1-yl)methyl]carbamate is sourced from PubChem (CID 165145590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).