tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate

C16H19FN2O3 — CID 117491538

IUPACtert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2(N=C=O)CCC2)ccc1F
InChIInChI=1S/C16H19FN2O3/c1-15(2,3)22-14(21)19-13-9-11(5-6-12(13)17)16(18-10-20)7-4-8-16/h5-6,9H,4,7-8H2,1-3H3,(H,19,21)
InChIKeyMXQUJHCLNSILIC-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate

tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate (PubChem CID 117491538) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate
PubChem CID117491538
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Nametert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C2(N=C=O)CCC2)ccc1F
InChIInChI=1S/C16H19FN2O3/c1-15(2,3)22-14(21)19-13-9-11(5-6-12(13)17)16(18-10-20)7-4-8-16/h5-6,9H,4,7-8H2,1-3H3,(H,19,21)
InChIKeyMXQUJHCLNSILIC-UHFFFAOYSA-N
XLogP3.89
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-fluoro-5-(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

tert-butyl N-[5-(1-isocyanatocyclopentyl)-2,3-dimethylphenyl]carbamate
CID 117112680
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117489643
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
CID 84701954
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[5-(1-aminocyclobutyl)-2-methylphenyl]carbamate
CID 117112937
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-[2-fluoro-5-[1-(1-methylcyclopropyl)ethylamino]phenyl]carbamate
CID 107240614
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate (CID 117491538) is tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C2(N=C=O)CCC2)ccc1F.
What is the InChIKey of tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate?
The InChIKey is MXQUJHCLNSILIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-15(2,3)22-14(21)19-13-9-11(5-6-12(13)17)16(18-10-20)7-4-8-16/h5-6,9H,4,7-8H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate?
tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate has a molecular weight of 306.34 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-(1-isocyanatocyclobutyl)phenyl]carbamate is sourced from PubChem (CID 117491538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).