benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate

C22H21N3O6 — CID 146205082

IUPACbenzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H21N3O6/c1-23-20(28)24-16-7-8-17-15(11-16)9-10-22(17)19(27)25(21(29)31-22)12-18(26)30-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,28)/t22-/m1/s1
InChIKeyDADCQHGYYHIRKX-JOCHJYFZSA-N
MW423.43 g/mol
LogP2.30
Rot. Bonds5

About benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate

benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate (PubChem CID 146205082) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
PubChem CID146205082
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namebenzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H21N3O6/c1-23-20(28)24-16-7-8-17-15(11-16)9-10-22(17)19(27)25(21(29)31-22)12-18(26)30-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,28)/t22-/m1/s1
InChIKeyDADCQHGYYHIRKX-JOCHJYFZSA-N
XLogP2.30
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetic acid
CID 118957658
N-[(2-chlorophenyl)methyl]-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-(2-methylpropyl)acetamide
CID 118957792
1-methyl-3-[3-[2-[(3R)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea
CID 146205000
1-[(5R)-2,4-dioxo-3-[2-oxo-2-(3-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]spiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 166930643
1-[(5R)-3-[2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 165089824
1-[3-[2-(4-ethyl-2-methylpyrrolidin-1-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 166775707
N-(2-cyclopropylethyl)-2-[6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 122459890
2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 118958413
1-[3-[2-(9-acetyl-1,9-diazaspiro[5.5]undecan-1-yl)-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146633766
N-(1-cyclopropylethyl)-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(3-methylphenyl)methyl]acetamide
CID 135203853
1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
CID 146633775
1-methyl-3-[(5R)-3-[2-[(2S,5R)-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea
CID 164983920

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The IUPAC name of benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate (CID 146205082) is benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate.
What is the SMILES notation for benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The canonical SMILES for benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
The InChIKey is DADCQHGYYHIRKX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-23-20(28)24-16-7-8-17-15(11-16)9-10-22(17)19(27)25(21(29)31-22)12-18(26)30-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3,(H2,23,24,28)/t22-/m1/s1.
What are the key properties of benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate?
benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate has a molecular weight of 423.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]acetate is sourced from PubChem (CID 146205082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).