tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate

C23H24F2N2O2 — CID 91801114

IUPACtert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(F)ccc1F
InChIInChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyIRFHMTUHTBSEBK-QGZVFWFLSA-N
MW398.45 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate

tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate (PubChem CID 91801114) has the molecular formula C23H24F2N2O2 and a molecular weight of 398.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate
PubChem CID91801114
Molecular FormulaC23H24F2N2O2
Molecular Weight398.45 g/mol
Exact Mass398.18
IUPAC Nametert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(F)ccc1F
InChIInChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1
InChIKeyIRFHMTUHTBSEBK-QGZVFWFLSA-N
XLogP5.36
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate (CID 91801114) is tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](Cc1cnc2ccccc2c1)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate?
The InChIKey is IRFHMTUHTBSEBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F2N2O2/c1-23(2,3)29-22(28)27-14-17(19-12-18(24)8-9-20(19)25)11-15-10-16-6-4-5-7-21(16)26-13-15/h4-10,12-13,17H,11,14H2,1-3H3,(H,27,28)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate?
tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate has a molecular weight of 398.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(2,5-difluorophenyl)-3-quinolin-3-ylpropyl]carbamate is sourced from PubChem (CID 91801114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).