methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate

C14H14FNO3 — CID 117412147

IUPACmethyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C2(N=C=O)CCC2)c(F)cc1C
InChIInChI=1S/C14H14FNO3/c1-9-6-12(15)11(7-10(9)13(18)19-2)14(16-8-17)4-3-5-14/h6-7H,3-5H2,1-2H3
InChIKeyATGHQRLGKFFDEC-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.64
Rot. Bonds3

About methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate

methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate (PubChem CID 117412147) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
PubChem CID117412147
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Namemethyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C2(N=C=O)CCC2)c(F)cc1C
InChIInChI=1S/C14H14FNO3/c1-9-6-12(15)11(7-10(9)13(18)19-2)14(16-8-17)4-3-5-14/h6-7H,3-5H2,1-2H3
InChIKeyATGHQRLGKFFDEC-UHFFFAOYSA-N
XLogP2.64
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-(1-isocyanatocyclobutyl)-5-methoxy-4-methylbenzene
CID 117342002
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761
1-fluoro-2-(1-isocyanatocyclobutyl)-5-methyl-4-methylsulfonylbenzene
CID 117455388
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
methyl 2,4-dihydroxy-5-(1-isocyanatocyclopropyl)benzoate
CID 117375270
methyl 5-[1-(aminomethyl)cyclohexyl]-4-fluoro-2-methylbenzoate
CID 117448080
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1,5-difluoro-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117298200
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117482921
5-fluoro-4-(1-isocyanatocyclopropyl)-2-methylphenol
CID 117295513
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate?
The IUPAC name of methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate (CID 117412147) is methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate.
What is the SMILES notation for methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate?
The canonical SMILES for methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate is COC(=O)c1cc(C2(N=C=O)CCC2)c(F)cc1C.
What is the InChIKey of methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate?
The InChIKey is ATGHQRLGKFFDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-9-6-12(15)11(7-10(9)13(18)19-2)14(16-8-17)4-3-5-14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate?
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate has a molecular weight of 263.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate is sourced from PubChem (CID 117412147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).