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

C21H27BrFN3O4 — CID 90443208

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1cc(Br)ccc1F)C(N)=O
InChIInChI=1S/C21H27BrFN3O4/c1-21(2,3)30-20(29)26-14-6-4-11(9-14)17(26)19(28)25-16(18(24)27)10-12-8-13(22)5-7-15(12)23/h5,7-8,11,14,16-17H,4,6,9-10H2,1-3H3,(H2,24,27)(H,25,28)/t11-,14+,16-,17-/m0/s1
InChIKeyPDXRZLWLJBZRIS-ISGYEWALSA-N
MW484.37 g/mol
LogP2.89
Rot. Bonds5

About 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

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 (PubChem CID 90443208) has the molecular formula C21H27BrFN3O4 and a molecular weight of 484.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90443208
Molecular FormulaC21H27BrFN3O4
Molecular Weight484.37 g/mol
Exact Mass483.12
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1cc(Br)ccc1F)C(N)=O
InChIInChI=1S/C21H27BrFN3O4/c1-21(2,3)30-20(29)26-14-6-4-11(9-14)17(26)19(28)25-16(18(24)27)10-12-8-13(22)5-7-15(12)23/h5,7-8,11,14,16-17H,4,6,9-10H2,1-3H3,(H2,24,27)(H,25,28)/t11-,14+,16-,17-/m0/s1
InChIKeyPDXRZLWLJBZRIS-ISGYEWALSA-N
XLogP2.89
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@@H](Cc1cc(Br)ccc1F)C(N)=O.
What is the InChIKey of 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?
The InChIKey is PDXRZLWLJBZRIS-ISGYEWALSA-N. The full InChI is InChI=1S/C21H27BrFN3O4/c1-21(2,3)30-20(29)26-14-6-4-11(9-14)17(26)19(28)25-16(18(24)27)10-12-8-13(22)5-7-15(12)23/h5,7-8,11,14,16-17H,4,6,9-10H2,1-3H3,(H2,24,27)(H,25,28)/t11-,14+,16-,17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 484.37 g/mol, XLogP of 2.89, 5 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-[[(2S)-1-amino-3-(5-bromo-2-fluorophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90443208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).