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

C31H41F3N2O8 — CID 175966514

IUPACtert-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
SMILESCCOC(=O)/C=C(/Oc1ccccc1C1CCC(OC[C@@H]2N(C(=O)OC(C)(C)C)CC[C@@]23COCC(=O)N3)CC1)C(F)(F)F
InChIInChI=1S/C31H41F3N2O8/c1-5-41-27(38)16-25(31(32,33)34)43-23-9-7-6-8-22(23)20-10-12-21(13-11-20)42-17-24-30(19-40-18-26(37)35-30)14-15-36(24)28(39)44-29(2,3)4/h6-9,16,20-21,24H,5,10-15,17-19H2,1-4H3,(H,35,37)/b25-16+/t20?,21?,24-,30+/m0/s1
InChIKeySTNMKVFTFMSOFW-HRBRDADKSA-N
MW626.67 g/mol
LogP5.01
Rot. Bonds8

About 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

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 (PubChem CID 175966514) has the molecular formula C31H41F3N2O8 and a molecular weight of 626.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175966514
Molecular FormulaC31H41F3N2O8
Molecular Weight626.67 g/mol
Exact Mass626.28
IUPAC Nametert-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
SMILESCCOC(=O)/C=C(/Oc1ccccc1C1CCC(OC[C@@H]2N(C(=O)OC(C)(C)C)CC[C@@]23COCC(=O)N3)CC1)C(F)(F)F
InChIInChI=1S/C31H41F3N2O8/c1-5-41-27(38)16-25(31(32,33)34)43-23-9-7-6-8-22(23)20-10-12-21(13-11-20)42-17-24-30(19-40-18-26(37)35-30)14-15-36(24)28(39)44-29(2,3)4/h6-9,16,20-21,24H,5,10-15,17-19H2,1-4H3,(H,35,37)/b25-16+/t20?,21?,24-,30+/m0/s1
InChIKeySTNMKVFTFMSOFW-HRBRDADKSA-N
XLogP5.01
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
[2-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenyl] trifluoromethanesulfonate
CID 170605651
N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107406
(1S,5R)-N-ethyl-7-oxo-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107713
7-[[4-(3-fluoro-2-hydroxyphenyl)cyclohexyl]oxymethyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylic acid
CID 175966522
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-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
3-[2-fluoro-6-[4-[(8-methyl-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecan-7-yl)methoxy]cyclohexyl]phenoxy]propanoic acid
CID 170605595
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C=C(/Oc1ccccc1C1CCC(OC[C@@H]2N(C(=O)OC(C)(C)C)CC[C@@]23COCC(=O)N3)CC1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is STNMKVFTFMSOFW-HRBRDADKSA-N. The full InChI is InChI=1S/C31H41F3N2O8/c1-5-41-27(38)16-25(31(32,33)34)43-23-9-7-6-8-22(23)20-10-12-21(13-11-20)42-17-24-30(19-40-18-26(37)35-30)14-15-36(24)28(39)44-29(2,3)4/h6-9,16,20-21,24H,5,10-15,17-19H2,1-4H3,(H,35,37)/b25-16+/t20?,21?,24-,30+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 626.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175966514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).