tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C18H24BrN3O3 — CID 102529281

IUPACtert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cc(Br)ccc1N
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-6-4-10(8-12)15(22)16(23)21-14-9-11(19)5-7-13(14)20/h5,7,9-10,12,15H,4,6,8,20H2,1-3H3,(H,21,23)/t10-,12+,15-/m0/s1
InChIKeyNSCZHKYCJGORRM-NVBFEUDRSA-N
MW410.31 g/mol
LogP3.76
Rot. Bonds2

About tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 102529281) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID102529281
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cc(Br)ccc1N
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-6-4-10(8-12)15(22)16(23)21-14-9-11(19)5-7-13(14)20/h5,7,9-10,12,15H,4,6,8,20H2,1-3H3,(H,21,23)/t10-,12+,15-/m0/s1
InChIKeyNSCZHKYCJGORRM-NVBFEUDRSA-N
XLogP3.76
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66620330
tert-butyl (1R,3S,4S)-3-[[(2S)-1-amino-3-(5-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443208
tert-butyl (1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129229667
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 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123548951
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
3-O-(6-bromo-1-oxo-3,4-dihydro-2H-naphthalen-2-yl) 2-O-tert-butyl (1R)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 118565970
tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155276289
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088
tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90436345

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 102529281) is tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1cc(Br)ccc1N.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NSCZHKYCJGORRM-NVBFEUDRSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)22-12-6-4-10(8-12)15(22)16(23)21-14-9-11(19)5-7-13(14)20/h5,7,9-10,12,15H,4,6,8,20H2,1-3H3,(H,21,23)/t10-,12+,15-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 102529281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).