tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane

C25H42N2O5 — CID 143418903

IUPACtert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane
SMILESCO.COC(C)C(C)C.C[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O3.C6H14O.CH4O/c1-13-10-18(12-20(13)16(21)22-17(2,3)4)11-15(19-23-18)14-8-6-5-7-9-14;1-5(2)6(3)7-4;1-2/h5-9,13H,10-12H2,1-4H3;5-6H,1-4H3;2H,1H3/t13-,18+;;/m1../s1
InChIKeyRQTIQFAYLQTIBH-BNTHFPBMSA-N
MW450.62 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane

tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane (PubChem CID 143418903) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane.

Molecular Properties

Compound Nametert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane
PubChem CID143418903
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Nametert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane
SMILESCO.COC(C)C(C)C.C[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O3.C6H14O.CH4O/c1-13-10-18(12-20(13)16(21)22-17(2,3)4)11-15(19-23-18)14-8-6-5-7-9-14;1-5(2)6(3)7-4;1-2/h5-9,13H,10-12H2,1-4H3;5-6H,1-4H3;2H,1H3/t13-,18+;;/m1../s1
InChIKeyRQTIQFAYLQTIBH-BNTHFPBMSA-N
XLogP4.86
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2SR,3SR)-N-t-Butoxycarbonyl-2-benzyl-3-pyrrolidinol
CID 11129586
(+)-(2S,3S,4S,5S)-(N-t-Butyloxycarbonyl)-2-benzyl-4,5-dimethyl-3-hydroxy-pyrrolidine
CID 15395694
tert-butyl (2S,3S,5R)-2-benzyl-3-hydroxy-5-nonylpyrrolidine-1-carboxylate
CID 375617
tert-butyl 3-[(E)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]-4-hydroxypiperidine-1-carboxylate
CID 176155076
tert-butyl 3-[(E)-C-(2-fluorophenyl)-N-hydroxycarbonimidoyl]-4-hydroxypiperidine-1-carboxylate
CID 176155101
(2S,3R,4R,5R)-2-benzyl-N-(tert-butyloxycarbonyl)-3-hydroxy-4,5-dimethyl-pyrrolidine
CID 10935637
(2S,3R,5S)-2-benzyl-N-(tert-butoxycarbonyl)-3-hydroxy-5-methyl-pyrrolidine
CID 139056148
(2S,3S,5R)-2-benzyl-N-(tert-butoxycarbonyl)-3-hydroxy-5-methyl-pyrrolidine
CID 139056149
t-Butyl 1-(3aR,5,6,6aS-tetrahydro-4H-pyrrolo[3,4-d]isoxazol-3-yl)-2S-phenylethyl)carbamate
CID 168328989
(4S)-4-benzyl-3-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 101033148
(4S)-4-benzyl-3-[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 101127817
(4S)-4-benzyl-3-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 101131769

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane?
The IUPAC name of tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane (CID 143418903) is tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane.
What is the SMILES notation for tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane?
The canonical SMILES for tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane is CO.COC(C)C(C)C.C[C@@H]1C[C@]2(CC(c3ccccc3)=NO2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane?
The InChIKey is RQTIQFAYLQTIBH-BNTHFPBMSA-N. The full InChI is InChI=1S/C18H24N2O3.C6H14O.CH4O/c1-13-10-18(12-20(13)16(21)22-17(2,3)4)11-15(19-23-18)14-8-6-5-7-9-14;1-5(2)6(3)7-4;1-2/h5-9,13H,10-12H2,1-4H3;5-6H,1-4H3;2H,1H3/t13-,18+;;/m1../s1.
What are the key properties of tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane?
tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane has a molecular weight of 450.62 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,8R)-8-methyl-3-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate;methanol;2-methoxy-3-methylbutane is sourced from PubChem (CID 143418903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).