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

C21H25BrF2N2O5 — CID 146510154

IUPACtert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C21H25BrF2N2O5/c1-20(2,3)31-19(27)26-8-6-17(21(23,24)12-26)30-18-14(10-25)15(22)4-5-16(18)29-13-7-9-28-11-13/h4-5,13,17H,6-9,11-12H2,1-3H3/t13-,17?/m0/s1
InChIKeyXUBRPPYDHJIQTF-CWQZNGJJSA-N
MW503.34 g/mol
LogP4.51
Rot. Bonds4

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

tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 146510154) has the molecular formula C21H25BrF2N2O5 and a molecular weight of 503.34 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate
PubChem CID146510154
Molecular FormulaC21H25BrF2N2O5
Molecular Weight503.34 g/mol
Exact Mass502.09
IUPAC Nametert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2c(O[C@H]3CCOC3)ccc(Br)c2C#N)C(F)(F)C1
InChIInChI=1S/C21H25BrF2N2O5/c1-20(2,3)31-19(27)26-8-6-17(21(23,24)12-26)30-18-14(10-25)15(22)4-5-16(18)29-13-7-9-28-11-13/h4-5,13,17H,6-9,11-12H2,1-3H3/t13-,17?/m0/s1
InChIKeyXUBRPPYDHJIQTF-CWQZNGJJSA-N
XLogP4.51
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 146510154) is tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2c(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]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is XUBRPPYDHJIQTF-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H25BrF2N2O5/c1-20(2,3)31-19(27)26-8-6-17(21(23,24)12-26)30-18-14(10-25)15(22)4-5-16(18)29-13-7-9-28-11-13/h4-5,13,17H,6-9,11-12H2,1-3H3/t13-,17?/m0/s1.
What are the key properties of tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 503.34 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-2-cyano-6-[(3S)-oxolan-3-yl]oxyphenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 146510154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).