tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate

C14H15FN2O2 — CID 123535754

IUPACtert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
SMILES[C-]#[N+]c1cc2c(cc1F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)17-7-9-5-11(15)12(16-4)6-10(9)8-17/h5-6H,7-8H2,1-3H3
InChIKeyFEWXEXDFECVGRM-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.63
Rot. Bonds

About tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate (PubChem CID 123535754) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
PubChem CID123535754
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Nametert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate
SMILES[C-]#[N+]c1cc2c(cc1F)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)17-7-9-5-11(15)12(16-4)6-10(9)8-17/h5-6H,7-8H2,1-3H3
InChIKeyFEWXEXDFECVGRM-UHFFFAOYSA-N
XLogP3.63
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 163817292
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-5-yl]-2-oxoacetic acid
CID 135388079
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 6-fluoro-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167656449
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279491
tert-butyl 7-bromo-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-O-tert-butyl 7-O-methyl 6-fluoro-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
CID 163517935
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
tert-butyl 6-chloro-4-oxo-1,3-dihydroisoquinoline-2-carboxylate
CID 86767352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate (CID 123535754) is tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate is [C-]#[N+]c1cc2c(cc1F)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is FEWXEXDFECVGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)17-7-9-5-11(15)12(16-4)6-10(9)8-17/h5-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 262.28 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-6-isocyano-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 123535754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).