tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate

C22H31N3O7 — CID 67041554

IUPACtert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate
SMILESCOc1ccc(CNC(=O)C2=NOC3(CCN(OC(=O)OC(C)(C)C)CC3)C2)cc1OC
InChIInChI=1S/C22H31N3O7/c1-21(2,3)30-20(27)31-25-10-8-22(9-11-25)13-16(24-32-22)19(26)23-14-15-6-7-17(28-4)18(12-15)29-5/h6-7,12H,8-11,13-14H2,1-5H3,(H,23,26)
InChIKeyQGWLRNAGSKGGAZ-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.80
Rot. Bonds6

About tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate

tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate (PubChem CID 67041554) has the molecular formula C22H31N3O7 and a molecular weight of 449.50 g/mol. Its IUPAC name is tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate
PubChem CID67041554
Molecular FormulaC22H31N3O7
Molecular Weight449.50 g/mol
Exact Mass449.22
IUPAC Nametert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate
SMILESCOc1ccc(CNC(=O)C2=NOC3(CCN(OC(=O)OC(C)(C)C)CC3)C2)cc1OC
InChIInChI=1S/C22H31N3O7/c1-21(2,3)30-20(27)31-25-10-8-22(9-11-25)13-16(24-32-22)19(26)23-14-15-6-7-17(28-4)18(12-15)29-5/h6-7,12H,8-11,13-14H2,1-5H3,(H,23,26)
InChIKeyQGWLRNAGSKGGAZ-UHFFFAOYSA-N
XLogP2.80
TPSA107.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-(1,3-benzodioxol-5-ylmethylcarbamothioyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781587
N-[(3,4-dimethoxyphenyl)methyl]-8-[(2-iodophenyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87781148
8-[(2-chlorophenyl)carbamothioyl]-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 87782062
8-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-[(3,4-dimethoxyphenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3,8-dicarboxamide
CID 16665567
tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
CID 95302636
N-[(4-chlorophenyl)methyl]-8-(3,4-dichlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 69318265
bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 157201520
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
N-[(3,4-dimethoxyphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110682584
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 20885287
(5S)-N-[(4-fluorophenyl)methyl]-7-(4-methoxyphenyl)sulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491791

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate?
The IUPAC name of tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate (CID 67041554) is tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate?
The canonical SMILES for tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate is COc1ccc(CNC(=O)C2=NOC3(CCN(OC(=O)OC(C)(C)C)CC3)C2)cc1OC.
What is the InChIKey of tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate?
The InChIKey is QGWLRNAGSKGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O7/c1-21(2,3)30-20(27)31-25-10-8-22(9-11-25)13-16(24-32-22)19(26)23-14-15-6-7-17(28-4)18(12-15)29-5/h6-7,12H,8-11,13-14H2,1-5H3,(H,23,26).
What are the key properties of tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate?
tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate has a molecular weight of 449.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl] carbonate is sourced from PubChem (CID 67041554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).