[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H23FN2O2 — CID 156525171

IUPAC[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN[C@H]1CC[C@@H]1COC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O2/c22-17-8-5-15(6-9-17)20-18-4-2-1-3-14(18)11-12-24(20)21(25)26-13-16-7-10-19(16)23/h1-6,8-9,16,19-20H,7,10-13,23H2/t16-,19+,20+/m1/s1
InChIKeyVEPCANUPHPJRDJ-UXPWSPDFSA-N
MW354.43 g/mol
LogP3.65
Rot. Bonds3

About [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 156525171) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID156525171
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESN[C@H]1CC[C@@H]1COC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O2/c22-17-8-5-15(6-9-17)20-18-4-2-1-3-14(18)11-12-24(20)21(25)26-13-16-7-10-19(16)23/h1-6,8-9,16,19-20H,7,10-13,23H2/t16-,19+,20+/m1/s1
InChIKeyVEPCANUPHPJRDJ-UXPWSPDFSA-N
XLogP3.65
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 156525171) is [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is N[C@H]1CC[C@@H]1COC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VEPCANUPHPJRDJ-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-8-5-15(6-9-17)20-18-4-2-1-3-14(18)11-12-24(20)21(25)26-13-16-7-10-19(16)23/h1-6,8-9,16,19-20H,7,10-13,23H2/t16-,19+,20+/m1/s1.
What are the key properties of [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 156525171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).