tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H26F3N3O6S — CID 67134920

IUPACtert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OS(=O)C(F)(F)F)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H26F3N3O6S/c1-20(2,3)32-19(30)27-11-13-9-14(33-34(31)21(22,23)24)7-6-12(13)10-16(27)18(29)26-8-4-5-15(26)17(25)28/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H2,25,28)/t15-,16-,34?/m0/s1
InChIKeyFYJVCBWAKFYIJI-CFANGXOFSA-N
MW505.52 g/mol
LogP2.39
Rot. Bonds4

About tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 67134920) has the molecular formula C21H26F3N3O6S and a molecular weight of 505.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID67134920
Molecular FormulaC21H26F3N3O6S
Molecular Weight505.52 g/mol
Exact Mass505.15
IUPAC Nametert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OS(=O)C(F)(F)F)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H26F3N3O6S/c1-20(2,3)32-19(30)27-11-13-9-14(33-34(31)21(22,23)24)7-6-12(13)10-16(27)18(29)26-8-4-5-15(26)17(25)28/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H2,25,28)/t15-,16-,34?/m0/s1
InChIKeyFYJVCBWAKFYIJI-CFANGXOFSA-N
XLogP2.39
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 67134920) is tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(OS(=O)C(F)(F)F)ccc2C[C@H]1C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FYJVCBWAKFYIJI-CFANGXOFSA-N. The full InChI is InChI=1S/C21H26F3N3O6S/c1-20(2,3)32-19(30)27-11-13-9-14(33-34(31)21(22,23)24)7-6-12(13)10-16(27)18(29)26-8-4-5-15(26)17(25)28/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3,(H2,25,28)/t15-,16-,34?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 505.52 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-7-(trifluoromethylsulfinyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 67134920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).