tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate

C23H27FN2O2 — CID 146279544

IUPACtert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3ccc(F)cc3N3CCCC3)cc2C1
InChIInChI=1S/C23H27FN2O2/c1-23(2,3)28-22(27)26-14-17-7-6-16(12-18(17)15-26)20-9-8-19(24)13-21(20)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
InChIKeyZQSIDBVEJCHQDS-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146279544) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
PubChem CID146279544
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Nametert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3ccc(F)cc3N3CCCC3)cc2C1
InChIInChI=1S/C23H27FN2O2/c1-23(2,3)28-22(27)26-14-17-7-6-16(12-18(17)15-26)20-9-8-19(24)13-21(20)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3
InChIKeyZQSIDBVEJCHQDS-UHFFFAOYSA-N
XLogP5.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-2,3-dihydro-1H-isoindole
CID 146279489
tert-butyl 9-fluoro-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylate
CID 68777580
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279491
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
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 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 5-[methyl(sulfinooxy)amino]-1,3-dihydroisoindole-2-carboxylate
CID 175321418
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate (CID 146279544) is tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3ccc(F)cc3N3CCCC3)cc2C1.
What is the InChIKey of tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ZQSIDBVEJCHQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-23(2,3)28-22(27)26-14-17-7-6-16(12-18(17)15-26)20-9-8-19(24)13-21(20)25-10-4-5-11-25/h6-9,12-13H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 382.48 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-fluoro-2-pyrrolidin-1-ylphenyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146279544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).