tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

C35H42F2N2O5 — CID 58622439

IUPACtert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1C(O)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1)OCCO2
InChIInChI=1S/C35H42F2N2O5/c1-34(2,3)44-33(41)39-15-14-35(42-16-17-43-35)22-31(39)32(40)30(20-27-18-28(36)21-29(37)19-27)38(23-25-10-6-4-7-11-25)24-26-12-8-5-9-13-26/h4-13,18-19,21,30-32,40H,14-17,20,22-24H2,1-3H3
InChIKeyNYRWPINHRCBKDW-UHFFFAOYSA-N
MW608.73 g/mol
LogP6.08
Rot. Bonds9

About tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 58622439) has the molecular formula C35H42F2N2O5 and a molecular weight of 608.73 g/mol. Its IUPAC name is tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID58622439
Molecular FormulaC35H42F2N2O5
Molecular Weight608.73 g/mol
Exact Mass608.31
IUPAC Nametert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1C(O)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1)OCCO2
InChIInChI=1S/C35H42F2N2O5/c1-34(2,3)44-33(41)39-15-14-35(42-16-17-43-35)22-31(39)32(40)30(20-27-18-28(36)21-29(37)19-27)38(23-25-10-6-4-7-11-25)24-26-12-8-5-9-13-26/h4-13,18-19,21,30-32,40H,14-17,20,22-24H2,1-3H3
InChIKeyNYRWPINHRCBKDW-UHFFFAOYSA-N
XLogP6.08
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (CID 58622439) is tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1C(O)C(Cc1cc(F)cc(F)c1)N(Cc1ccccc1)Cc1ccccc1)OCCO2.
What is the InChIKey of tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is NYRWPINHRCBKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N2O5/c1-34(2,3)44-33(41)39-15-14-35(42-16-17-43-35)22-31(39)32(40)30(20-27-18-28(36)21-29(37)19-27)38(23-25-10-6-4-7-11-25)24-26-12-8-5-9-13-26/h4-13,18-19,21,30-32,40H,14-17,20,22-24H2,1-3H3.
What are the key properties of tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 608.73 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-hydroxypropyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58622439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).