tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate

C16H20N2O4 — CID 117489643

IUPACtert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(O)cccc1C1(N=C=O)CCC1
InChIInChI=1S/C16H20N2O4/c1-15(2,3)22-14(21)18-13-11(6-4-7-12(13)20)16(17-10-19)8-5-9-16/h4,6-7,20H,5,8-9H2,1-3H3,(H,18,21)
InChIKeyRGBDWIIMSJMVTR-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate

tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate (PubChem CID 117489643) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
PubChem CID117489643
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nametert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(O)cccc1C1(N=C=O)CCC1
InChIInChI=1S/C16H20N2O4/c1-15(2,3)22-14(21)18-13-11(6-4-7-12(13)20)16(17-10-19)8-5-9-16/h4,6-7,20H,5,8-9H2,1-3H3,(H,18,21)
InChIKeyRGBDWIIMSJMVTR-UHFFFAOYSA-N
XLogP3.45
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate (CID 117489643) is tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1c(O)cccc1C1(N=C=O)CCC1.
What is the InChIKey of tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate?
The InChIKey is RGBDWIIMSJMVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-15(2,3)22-14(21)18-13-11(6-4-7-12(13)20)16(17-10-19)8-5-9-16/h4,6-7,20H,5,8-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate?
tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate has a molecular weight of 304.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate is sourced from PubChem (CID 117489643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).