[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C25H28F2N2O4 — CID 155390372

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)C1
InChIInChI=1S/C25H28F2N2O4/c1-25(2,3)33-23(30)28-12-11-18(15-28)32-24(31)29-13-10-16-6-4-5-7-19(16)22(29)20-9-8-17(26)14-21(20)27/h4-9,14,18,22H,10-13,15H2,1-3H3/t18?,22-/m1/s1
InChIKeyDABWIMNRDCYHQG-LMNIDFBRSA-N
MW458.51 g/mol
LogP5.06
Rot. Bonds2

About [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155390372) has the molecular formula C25H28F2N2O4 and a molecular weight of 458.51 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155390372
Molecular FormulaC25H28F2N2O4
Molecular Weight458.51 g/mol
Exact Mass458.20
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)C1
InChIInChI=1S/C25H28F2N2O4/c1-25(2,3)33-23(30)28-12-11-18(15-28)32-24(31)29-13-10-16-6-4-5-7-19(16)22(29)20-9-8-17(26)14-21(20)27/h4-9,14,18,22H,10-13,15H2,1-3H3/t18?,22-/m1/s1
InChIKeyDABWIMNRDCYHQG-LMNIDFBRSA-N
XLogP5.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155390372) is [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC(OC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2F)C1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DABWIMNRDCYHQG-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H28F2N2O4/c1-25(2,3)33-23(30)28-12-11-18(15-28)32-24(31)29-13-10-16-6-4-5-7-19(16)22(29)20-9-8-17(26)14-21(20)27/h4-9,14,18,22H,10-13,15H2,1-3H3/t18?,22-/m1/s1.
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (1R)-1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155390372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).