tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate

C21H28BrN3O3Si — CID 56971733

IUPACtert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1C(=O)Nc1c(N)ccc2cc(Br)ccc12
InChIInChI=1S/C21H28BrN3O3Si/c1-21(2,3)28-20(27)25-12-29(4,5)11-17(25)19(26)24-18-15-8-7-14(22)10-13(15)6-9-16(18)23/h6-10,17H,11-12,23H2,1-5H3,(H,24,26)/t17-/m0/s1
InChIKeySFJVJAKMOJFSED-KRWDZBQOSA-N
MW478.46 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate

tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate (PubChem CID 56971733) has the molecular formula C21H28BrN3O3Si and a molecular weight of 478.46 g/mol. Its IUPAC name is tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
PubChem CID56971733
Molecular FormulaC21H28BrN3O3Si
Molecular Weight478.46 g/mol
Exact Mass477.11
IUPAC Nametert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1C(=O)Nc1c(N)ccc2cc(Br)ccc12
InChIInChI=1S/C21H28BrN3O3Si/c1-21(2,3)28-20(27)25-12-29(4,5)11-17(25)19(26)24-18-15-8-7-14(22)10-13(15)6-9-16(18)23/h6-10,17H,11-12,23H2,1-5H3,(H,24,26)/t17-/m0/s1
InChIKeySFJVJAKMOJFSED-KRWDZBQOSA-N
XLogP4.99
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 58427205
1-O-tert-butyl 5-O-methyl 3,3-dimethyl-1,3-azasilolidine-1,5-dicarboxylate
CID 85248502
tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate
CID 58316016
tert-butyl (2S,3aS,7aS)-2-[(2-amino-5-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 86674083
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl 2-[2-[(4-amino-7-bromoquinolin-3-yl)amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 175439472
(2S,4S)-4-(1,6-dibromonaphthalen-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831326
tert-butyl (2S,3aS,7aS)-2-[(2-amino-4-bromophenyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 86674082
tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
tert-butyl 2-[(4-bromo-2-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 56545526
5-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylic acid
CID 67220563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate (CID 56971733) is tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[Si](C)(C)C[C@H]1C(=O)Nc1c(N)ccc2cc(Br)ccc12.
What is the InChIKey of tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?
The InChIKey is SFJVJAKMOJFSED-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28BrN3O3Si/c1-21(2,3)28-20(27)25-12-29(4,5)11-17(25)19(26)24-18-15-8-7-14(22)10-13(15)6-9-16(18)23/h6-10,17H,11-12,23H2,1-5H3,(H,24,26)/t17-/m0/s1.
What are the key properties of tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate?
tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate has a molecular weight of 478.46 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-[(2-amino-6-bromonaphthalen-1-yl)carbamoyl]-3,3-dimethyl-1,3-azasilolidine-1-carboxylate is sourced from PubChem (CID 56971733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).