tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate

C29H34N2O5 — CID 101047657

IUPACtert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC2(C(=O)OC(C)(C)C)CC(=O)N2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C29H34N2O5/c1-27(2,3)35-25(33)29(17-24(32)31(29)18-20-12-8-7-9-13-20)16-21-19-30(26(34)36-28(4,5)6)23-15-11-10-14-22(21)23/h7-15,19H,16-18H2,1-6H3
InChIKeyVQKGPVKVVSCKQM-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate (PubChem CID 101047657) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate
PubChem CID101047657
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Nametert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC2(C(=O)OC(C)(C)C)CC(=O)N2Cc2ccccc2)c2ccccc21
InChIInChI=1S/C29H34N2O5/c1-27(2,3)35-25(33)29(17-24(32)31(29)18-20-12-8-7-9-13-20)16-21-19-30(26(34)36-28(4,5)6)23-15-11-10-14-22(21)23/h7-15,19H,16-18H2,1-6H3
InChIKeyVQKGPVKVVSCKQM-UHFFFAOYSA-N
XLogP5.48
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
tert-butyl (2S)-1-benzyl-2-(1H-indol-3-ylmethyl)-4-oxoazetidine-2-carboxylate
CID 101386402
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate
CID 11984077
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
(2R)-1,2-dibenzyl-4-oxoazetidine-2-carboxylic acid
CID 86338341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate (CID 101047657) is tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CC2(C(=O)OC(C)(C)C)CC(=O)N2Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate?
The InChIKey is VQKGPVKVVSCKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-27(2,3)35-25(33)29(17-24(32)31(29)18-20-12-8-7-9-13-20)16-21-19-30(26(34)36-28(4,5)6)23-15-11-10-14-22(21)23/h7-15,19H,16-18H2,1-6H3.
What are the key properties of tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 101047657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).