tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate

C21H25NO4 — CID 132515849

IUPACtert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)C(O)C(Cc1ccccc1)CO2
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-16-9-10-18-17(12-16)19(23)15(13-25-18)11-14-7-5-4-6-8-14/h4-10,12,15,19,23H,11,13H2,1-3H3,(H,22,24)
InChIKeyCINHFIQJADWCSH-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.32
Rot. Bonds3

About tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate

tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate (PubChem CID 132515849) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate
PubChem CID132515849
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)C(O)C(Cc1ccccc1)CO2
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-16-9-10-18-17(12-16)19(23)15(13-25-18)11-14-7-5-4-6-8-14/h4-10,12,15,19,23H,11,13H2,1-3H3,(H,22,24)
InChIKeyCINHFIQJADWCSH-UHFFFAOYSA-N
XLogP4.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate?
The IUPAC name of tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate (CID 132515849) is tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)C(O)C(Cc1ccccc1)CO2.
What is the InChIKey of tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate?
The InChIKey is CINHFIQJADWCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-16-9-10-18-17(12-16)19(23)15(13-25-18)11-14-7-5-4-6-8-14/h4-10,12,15,19,23H,11,13H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate?
tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate has a molecular weight of 355.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-6-yl)carbamate is sourced from PubChem (CID 132515849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).