tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C22H29BrFN3O4 — CID 123548951

IUPACtert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C=O)(CN)Cc1ccc(Br)cc1F
InChIInChI=1S/C22H29BrFN3O4/c1-21(2,3)31-20(30)27-16-7-5-13(8-16)18(27)19(29)26-22(11-25,12-28)10-14-4-6-15(23)9-17(14)24/h4,6,9,12-13,16,18H,5,7-8,10-11,25H2,1-3H3,(H,26,29)
InChIKeyXZKHTMNOZUZEJX-UHFFFAOYSA-N
MW498.39 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123548951) has the molecular formula C22H29BrFN3O4 and a molecular weight of 498.39 g/mol. Its IUPAC name is tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123548951
Molecular FormulaC22H29BrFN3O4
Molecular Weight498.39 g/mol
Exact Mass497.13
IUPAC Nametert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C=O)(CN)Cc1ccc(Br)cc1F
InChIInChI=1S/C22H29BrFN3O4/c1-21(2,3)31-20(30)27-16-7-5-13(8-16)18(27)19(29)26-22(11-25,12-28)10-14-4-6-15(23)9-17(14)24/h4,6,9,12-13,16,18H,5,7-8,10-11,25H2,1-3H3,(H,26,29)
InChIKeyXZKHTMNOZUZEJX-UHFFFAOYSA-N
XLogP2.93
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

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-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159
tert-butyl 3-[amino-(4-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 66620330
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,4S)-3-[[(1R)-2-[4-bromo-2-fluoro-5-[hydroxy(methoxy)methyl]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170151984
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-cyano-2-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940024
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430164
tert-butyl 3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 77335267
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443232
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-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C=O)(CN)Cc1ccc(Br)cc1F.
What is the InChIKey of tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XZKHTMNOZUZEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrFN3O4/c1-21(2,3)31-20(30)27-16-7-5-13(8-16)18(27)19(29)26-22(11-25,12-28)10-14-4-6-15(23)9-17(14)24/h4,6,9,12-13,16,18H,5,7-8,10-11,25H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 498.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-amino-2-[(4-bromo-2-fluorophenyl)methyl]-3-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123548951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).