tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate

C21H28N2O6 — CID 70106836

IUPACtert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CC(=O)c2ccccc2N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28N2O6/c1-19(2,3)28-17(26)22-21(7)12-15(24)13-10-8-9-11-14(13)23(16(21)25)18(27)29-20(4,5)6/h8-11H,12H2,1-7H3,(H,22,26)/t21-/m0/s1
InChIKeyBWRBZPBDIHDMHJ-NRFANRHFSA-N
MW404.46 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate

tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate (PubChem CID 70106836) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
PubChem CID70106836
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nametert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CC(=O)c2ccccc2N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C21H28N2O6/c1-19(2,3)28-17(26)22-21(7)12-15(24)13-10-8-9-11-14(13)23(16(21)25)18(27)29-20(4,5)6/h8-11H,12H2,1-7H3,(H,22,26)/t21-/m0/s1
InChIKeyBWRBZPBDIHDMHJ-NRFANRHFSA-N
XLogP3.82
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-(methoxycarbonylamino)ethyl]-3-[3-[2-(methoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxoindol-3-yl]-2-oxoindole-1-carboxylate
CID 72662430
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
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tert-butyl (3S)-3-(hydroxymethyl)-3-[(4-methylphenyl)methyl]-2-oxoindole-1-carboxylate
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tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
1-O',2-O-ditert-butyl 1-O,1-O'-dimethyl 2'-oxospiro[cyclopropane-3,3'-indole]-1,1,1',2-tetracarboxylate
CID 132516509
tert-butyl (3S)-3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-2-oxoindole-1-carboxylate
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tert-butyl N-[(3R)-1-methyl-2-oxo-3-prop-2-enoxyindol-3-yl]carbamate
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tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate (CID 70106836) is tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate is CC(C)(C)OC(=O)N[C@@]1(C)CC(=O)c2ccccc2N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate?
The InChIKey is BWRBZPBDIHDMHJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-19(2,3)28-17(26)22-21(7)12-15(24)13-10-8-9-11-14(13)23(16(21)25)18(27)29-20(4,5)6/h8-11H,12H2,1-7H3,(H,22,26)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate?
tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxo-4H-1-benzazepine-1-carboxylate is sourced from PubChem (CID 70106836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).