sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride

C17H20BrF2N2NaO3 — CID 121249110

IUPACsodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(Br)cc2C#N)C(F)(F)C1.[H-].[Na+]
InChIInChI=1S/C17H19BrF2N2O3.Na.H/c1-16(2,3)25-15(23)22-7-6-14(17(19,20)10-22)24-13-5-4-12(18)8-11(13)9-21;;/h4-5,8,14H,6-7,10H2,1-3H3;;/q;+1;-1/t14-;;/m0../s1
InChIKeyORYODKYVOBPCIS-UTLKBRERSA-N
MW441.25 g/mol
LogP1.46
Rot. Bonds2

About sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride

sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride (PubChem CID 121249110) has the molecular formula C17H20BrF2N2NaO3 and a molecular weight of 441.25 g/mol. Its IUPAC name is sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride.

Molecular Properties

Compound Namesodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
PubChem CID121249110
Molecular FormulaC17H20BrF2N2NaO3
Molecular Weight441.25 g/mol
Exact Mass440.05
IUPAC Namesodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(Br)cc2C#N)C(F)(F)C1.[H-].[Na+]
InChIInChI=1S/C17H19BrF2N2O3.Na.H/c1-16(2,3)25-15(23)22-7-6-14(17(19,20)10-22)24-13-5-4-12(18)8-11(13)9-21;;/h4-5,8,14H,6-7,10H2,1-3H3;;/q;+1;-1/t14-;;/m0../s1
InChIKeyORYODKYVOBPCIS-UTLKBRERSA-N
XLogP1.46
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride?
The IUPAC name of sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride (CID 121249110) is sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride.
What is the SMILES notation for sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride?
The canonical SMILES for sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(Br)cc2C#N)C(F)(F)C1.[H-].[Na+].
What is the InChIKey of sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride?
The InChIKey is ORYODKYVOBPCIS-UTLKBRERSA-N. The full InChI is InChI=1S/C17H19BrF2N2O3.Na.H/c1-16(2,3)25-15(23)22-7-6-14(17(19,20)10-22)24-13-5-4-12(18)8-11(13)9-21;;/h4-5,8,14H,6-7,10H2,1-3H3;;/q;+1;-1/t14-;;/m0../s1.
What are the key properties of sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride?
sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride has a molecular weight of 441.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (4S)-4-(4-bromo-2-cyanophenoxy)-3,3-difluoropiperidine-1-carboxylate;hydride is sourced from PubChem (CID 121249110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).