tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate

C22H27BrF2N2O4 — CID 162496363

IUPACtert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C22H27BrF2N2O4/c1-21(2,3)31-20(28)27-8-6-14(22(24,25)13-27)10-16-17(11-26)18(23)4-5-19(16)30-15-7-9-29-12-15/h4-5,14-15H,6-10,12-13H2,1-3H3/t14?,15-/m0/s1
InChIKeyFZEFTAYMMNEFIU-LOACHALJSA-N
MW501.37 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 162496363) has the molecular formula C22H27BrF2N2O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID162496363
Molecular FormulaC22H27BrF2N2O4
Molecular Weight501.37 g/mol
Exact Mass500.11
IUPAC Nametert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C22H27BrF2N2O4/c1-21(2,3)31-20(28)27-8-6-14(22(24,25)13-27)10-16-17(11-26)18(23)4-5-19(16)30-15-7-9-29-12-15/h4-5,14-15H,6-10,12-13H2,1-3H3/t14?,15-/m0/s1
InChIKeyFZEFTAYMMNEFIU-LOACHALJSA-N
XLogP4.92
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 162496363) is tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is FZEFTAYMMNEFIU-LOACHALJSA-N. The full InChI is InChI=1S/C22H27BrF2N2O4/c1-21(2,3)31-20(28)27-8-6-14(22(24,25)13-27)10-16-17(11-26)18(23)4-5-19(16)30-15-7-9-29-12-15/h4-5,14-15H,6-10,12-13H2,1-3H3/t14?,15-/m0/s1.
What are the key properties of tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 501.37 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenyl]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 162496363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).