tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

C22H30BrN3O4 — CID 90436345

IUPACtert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(29)26-16-10-6-14(7-11-16)18(26)20(28)25-17(19(24)27)12-13-4-8-15(23)9-5-13/h4-5,8-9,14,16-18H,6-7,10-12H2,1-3H3,(H2,24,27)(H,25,28)/t14?,16?,17-,18-/m0/s1
InChIKeyBKBFRFASDXCSMR-KXIUCKCTSA-N
MW480.40 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 90436345) has the molecular formula C22H30BrN3O4 and a molecular weight of 480.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID90436345
Molecular FormulaC22H30BrN3O4
Molecular Weight480.40 g/mol
Exact Mass479.14
IUPAC Nametert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(29)26-16-10-6-14(7-11-16)18(26)20(28)25-17(19(24)27)12-13-4-8-15(23)9-5-13/h4-5,8-9,14,16-18H,6-7,10-12H2,1-3H3,(H2,24,27)(H,25,28)/t14?,16?,17-,18-/m0/s1
InChIKeyBKBFRFASDXCSMR-KXIUCKCTSA-N
XLogP3.14
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(N)=O.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is BKBFRFASDXCSMR-KXIUCKCTSA-N. The full InChI is InChI=1S/C22H30BrN3O4/c1-22(2,3)30-21(29)26-16-10-6-14(7-11-16)18(26)20(28)25-17(19(24)27)12-13-4-8-15(23)9-5-13/h4-5,8-9,14,16-18H,6-7,10-12H2,1-3H3,(H2,24,27)(H,25,28)/t14?,16?,17-,18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-1-amino-3-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 90436345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).