tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate

C22H32N2O5 — CID 67874643

IUPACtert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)CN(C[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-21(2,3)19(26)23(14-18(25)28-7)13-16-12-15-10-8-9-11-17(15)24(16)20(27)29-22(4,5)6/h8-11,16H,12-14H2,1-7H3/t16-/m1/s1
InChIKeySTZOYBZTSSVEIZ-MRXNPFEDSA-N
MW404.51 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 67874643) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID67874643
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCOC(=O)CN(C[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C22H32N2O5/c1-21(2,3)19(26)23(14-18(25)28-7)13-16-12-15-10-8-9-11-17(15)24(16)20(27)29-22(4,5)6/h8-11,16H,12-14H2,1-7H3/t16-/m1/s1
InChIKeySTZOYBZTSSVEIZ-MRXNPFEDSA-N
XLogP3.40
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl (2R)-2-[(2-methoxy-2-oxoethyl)-(1-methoxy-2-phenylethyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 67873444
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 2-ethyl-2,3-dihydroindole-1-carboxylate;2-isocyanato-N-methylcyclohexan-1-amine
CID 91116555
tert-butyl (2S)-2-(4-fluorophenyl)-2,3-dihydroindole-1-carboxylate
CID 11681181
tert-butyl N-[2-(hydroxymethyl)-2,3-dihydroindol-1-yl]carbamate
CID 134952104
tert-butyl (2S)-2-[hydroxy(diphenyl)methyl]-2,3-dihydroindole-1-carboxylate
CID 10739815
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11324696
tert-butyl (2S)-2-[[(2S)-1-(2-methoxyethyl)-2,3-dihydroindole-2-carbonyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10928722

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate (CID 67874643) is tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate is COC(=O)CN(C[C@H]1Cc2ccccc2N1C(=O)OC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is STZOYBZTSSVEIZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-21(2,3)19(26)23(14-18(25)28-7)13-16-12-15-10-8-9-11-17(15)24(16)20(27)29-22(4,5)6/h8-11,16H,12-14H2,1-7H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[2,2-dimethylpropanoyl-(2-methoxy-2-oxoethyl)amino]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 67874643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).