tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate

C24H27N3O6 — CID 166021324

IUPACtert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2cccc([C@H]3COc4ccccc4O3)c2)no1
InChIInChI=1S/C24H27N3O6/c1-24(2,3)32-23(29)25-17(13-28)12-21-26-22(27-33-21)16-8-6-7-15(11-16)20-14-30-18-9-4-5-10-19(18)31-20/h4-11,17,20,28H,12-14H2,1-3H3,(H,25,29)/t17-,20+/m0/s1
InChIKeyPBOIQFNKQVMBEV-FXAWDEMLSA-N
MW453.50 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate (PubChem CID 166021324) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
PubChem CID166021324
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Nametert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2cccc([C@H]3COc4ccccc4O3)c2)no1
InChIInChI=1S/C24H27N3O6/c1-24(2,3)32-23(29)25-17(13-28)12-21-26-22(27-33-21)16-8-6-7-15(11-16)20-14-30-18-9-4-5-10-19(18)31-20/h4-11,17,20,28H,12-14H2,1-3H3,(H,25,29)/t17-,20+/m0/s1
InChIKeyPBOIQFNKQVMBEV-FXAWDEMLSA-N
XLogP3.68
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propan-1-ol;benzyl (2S)-3-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;1-O-benzyl 4-O-(2,5-dioxopyrrolidin-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;tert-butyl N-[(2S)-1-[3-[3-[(3R)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
CID 167568917
tert-butyl N-[(2S)-1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate
CID 166021428
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654967
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
tert-butyl N-[7-(5-ethyl-1,2,4-oxadiazol-3-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 139331019
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[(2R)-4-amino-1-[3-[4-(4-chlorophenoxy)phenyl]-1,2,4-oxadiazol-5-yl]-4-oxobutan-2-yl]carbamate
CID 118191719
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 161229606
tert-butyl N-[1-[2,6-bis(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-hydroxyethyl]carbamate
CID 166447045
tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate
CID 177310312

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate (CID 166021324) is tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1nc(-c2cccc([C@H]3COc4ccccc4O3)c2)no1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
The InChIKey is PBOIQFNKQVMBEV-FXAWDEMLSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-24(2,3)32-23(29)25-17(13-28)12-21-26-22(27-33-21)16-8-6-7-15(11-16)20-14-30-18-9-4-5-10-19(18)31-20/h4-11,17,20,28H,12-14H2,1-3H3,(H,25,29)/t17-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate has a molecular weight of 453.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-[3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 166021324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).