tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate

C26H31FN2O5 — CID 176719321

IUPACtert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1Cc1cccc(-c2ccccc2O)c1F
InChIInChI=1S/C26H31FN2O5/c1-25(2,3)34-24(32)29-13-7-12-26(16-33-15-22(31)28-26)21(29)14-17-8-6-10-19(23(17)27)18-9-4-5-11-20(18)30/h4-6,8-11,21,30H,7,12-16H2,1-3H3,(H,28,31)/t21-,26+/m0/s1
InChIKeyRDQMCSMZEUBPNT-HFZDXXHNSA-N
MW470.54 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate

tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 176719321) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID176719321
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Nametert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1Cc1cccc(-c2ccccc2O)c1F
InChIInChI=1S/C26H31FN2O5/c1-25(2,3)34-24(32)29-13-7-12-26(16-33-15-22(31)28-26)21(29)14-17-8-6-10-19(23(17)27)18-9-4-5-11-20(18)30/h4-6,8-11,21,30H,7,12-16H2,1-3H3,(H,28,31)/t21-,26+/m0/s1
InChIKeyRDQMCSMZEUBPNT-HFZDXXHNSA-N
XLogP4.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966459
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-methyl-2-(3,3,3-trifluoropropanoyl)-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107492
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 177299781
tert-butyl 2-[(3-bromo-2-fluorophenyl)methyl]-3-oxopiperidine-1-carboxylate
CID 165393577
tert-butyl (1R,5S)-1-[[4-[2-[(E)-4-ethoxy-1,1,1-trifluoro-4-oxobut-2-en-2-yl]oxyphenyl]cyclohexyl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 175966514
methyl 5-[2-[3-[(3-benzyl-2-methyl-7-oxo-9-oxa-6-azaspiro[4.5]decan-4-yl)methyl]-2-fluorophenyl]phenyl]pent-4-ynoate
CID 170605407
(1S,4R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-4-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107587
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl 1-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-7-oxo-8-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 166107806

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate (CID 176719321) is tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1Cc1cccc(-c2ccccc2O)c1F.
What is the InChIKey of tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is RDQMCSMZEUBPNT-HFZDXXHNSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-25(2,3)34-24(32)29-13-7-12-26(16-33-15-22(31)28-26)21(29)14-17-8-6-10-19(23(17)27)18-9-4-5-11-20(18)30/h4-6,8-11,21,30H,7,12-16H2,1-3H3,(H,28,31)/t21-,26+/m0/s1.
What are the key properties of tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 470.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 176719321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).