tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C18H24BrN3O3 — CID 66620330

IUPACtert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)N(N)c1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)21-14-7-4-11(10-14)15(21)16(23)22(20)13-8-5-12(19)6-9-13/h5-6,8-9,11,14-15H,4,7,10,20H2,1-3H3
InChIKeyRNMZMTLFBKUTEN-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66620330) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66620330
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Nametert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)N(N)c1ccc(Br)cc1
InChIInChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)21-14-7-4-11(10-14)15(21)16(23)22(20)13-8-5-12(19)6-9-13/h5-6,8-9,11,14-15H,4,7,10,20H2,1-3H3
InChIKeyRNMZMTLFBKUTEN-UHFFFAOYSA-N
XLogP3.44
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281
tert-butyl (1R,3S,4S)-3-prop-1-en-2-yl-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 158704301
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
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 (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 (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 90436345
tert-butyl (3S,4S)-3-[(2-amino-2-oxoethyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701100
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
benzyl (1R,3S,4S)-3-[formyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 87184928
tert-butyl (3S)-3-(aminomethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86276472
tert-butyl (1R,3S,4S)-3-[(6-chloro-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129229667
tert-butyl (1R,3S)-3-(cyanomethylcarbamoyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 144701088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 66620330) is tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)N(N)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RNMZMTLFBKUTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-18(2,3)25-17(24)21-14-7-4-11(10-14)15(21)16(23)22(20)13-8-5-12(19)6-9-13/h5-6,8-9,11,14-15H,4,7,10,20H2,1-3H3.
What are the key properties of tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66620330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).