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'}

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

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

Launch Full Analysis

Related Compounds

N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
CID 117404811
tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117491538
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
CID 117112680
tert-butyl N-[2-hydroxy-6-[(1-hydroxycyclopropyl)methyl]phenyl]carbamate
CID 117447986
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
CID 134225119
5-tert-butyl-3-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117407484
2-tert-butyl-5-(1-isocyanatocyclopentyl)-4-methylphenol
CID 117436304
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
5-tert-butyl-3-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117440456

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).