tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone

C65H95N5O13Si3 — CID 161425619

IUPACtert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone
SMILESC=C(O[Si](C)(C)C)c1cccc(N(C(=O)OC(C)(C)C)[Si](C)(C)C)c1.CC(=O)c1cccc(N=C=O)c1.CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H38N2O5Si.C19H33NO3Si2.C13H17NO3.C9H7NO2/c1-15(31-32(8,9)24(5,6)7)20-18(26-21(20)28)14-19(27)16-11-10-12-17(13-16)25-22(29)30-23(2,3)4;1-15(23-25(8,9)10)16-12-11-13-17(14-16)20(24(5,6)7)18(21)22-19(2,3)4;1-9(15)10-6-5-7-11(8-10)14-12(16)17-13(2,3)4;1-7(12)8-3-2-4-9(5-8)10-6-11/h10-13,15,18,20H,14H2,1-9H3,(H,25,29)(H,26,28);11-14H,1H2,2-10H3;5-8H,1-4H3,(H,14,16);2-5H,1H3/t15-,18-,20-;;;/m1.../s1
InChIKeyVXHXXEBUSXJCKJ-XSNXSWPSSA-N
MW1238.75 g/mol
LogP16.31
Rot. Bonds16

About tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone

tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone (PubChem CID 161425619) has the molecular formula C65H95N5O13Si3 and a molecular weight of 1238.75 g/mol. Its IUPAC name is tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone.

Molecular Properties

Compound Nametert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone
PubChem CID161425619
Molecular FormulaC65H95N5O13Si3
Molecular Weight1238.75 g/mol
Exact Mass1237.62
IUPAC Nametert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone
SMILESC=C(O[Si](C)(C)C)c1cccc(N(C(=O)OC(C)(C)C)[Si](C)(C)C)c1.CC(=O)c1cccc(N=C=O)c1.CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H38N2O5Si.C19H33NO3Si2.C13H17NO3.C9H7NO2/c1-15(31-32(8,9)24(5,6)7)20-18(26-21(20)28)14-19(27)16-11-10-12-17(13-16)25-22(29)30-23(2,3)4;1-15(23-25(8,9)10)16-12-11-13-17(14-16)20(24(5,6)7)18(21)22-19(2,3)4;1-9(15)10-6-5-7-11(8-10)14-12(16)17-13(2,3)4;1-7(12)8-3-2-4-9(5-8)10-6-11/h10-13,15,18,20H,14H2,1-9H3,(H,25,29)(H,26,28);11-14H,1H2,2-10H3;5-8H,1-4H3,(H,14,16);2-5H,1H3/t15-,18-,20-;;;/m1.../s1
InChIKeyVXHXXEBUSXJCKJ-XSNXSWPSSA-N
XLogP16.31
TPSA234.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.75
LogP ≤ 516.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone?
The IUPAC name of tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone (CID 161425619) is tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone.
What is the SMILES notation for tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone?
The canonical SMILES for tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone is C=C(O[Si](C)(C)C)c1cccc(N(C(=O)OC(C)(C)C)[Si](C)(C)C)c1.CC(=O)c1cccc(N=C=O)c1.CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone?
The InChIKey is VXHXXEBUSXJCKJ-XSNXSWPSSA-N. The full InChI is InChI=1S/C24H38N2O5Si.C19H33NO3Si2.C13H17NO3.C9H7NO2/c1-15(31-32(8,9)24(5,6)7)20-18(26-21(20)28)14-19(27)16-11-10-12-17(13-16)25-22(29)30-23(2,3)4;1-15(23-25(8,9)10)16-12-11-13-17(14-16)20(24(5,6)7)18(21)22-19(2,3)4;1-9(15)10-6-5-7-11(8-10)14-12(16)17-13(2,3)4;1-7(12)8-3-2-4-9(5-8)10-6-11/h10-13,15,18,20H,14H2,1-9H3,(H,25,29)(H,26,28);11-14H,1H2,2-10H3;5-8H,1-4H3,(H,14,16);2-5H,1H3/t15-,18-,20-;;;/m1.../s1.
What are the key properties of tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone?
tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone has a molecular weight of 1238.75 g/mol, XLogP of 16.31, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-acetylphenyl)carbamate;tert-butyl N-[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]carbamate;tert-butyl N-trimethylsilyl-N-[3-(1-trimethylsilyloxyethenyl)phenyl]carbamate;1-(3-isocyanatophenyl)ethanone is sourced from PubChem (CID 161425619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).