[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C22H27BrN2O6 — CID 90201804

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C22H27BrN2O6/c1-12(2)18(24-22(29)30-3)20(27)25-16-9-6-14(10-16)19(25)21(28)31-11-17(26)13-4-7-15(23)8-5-13/h4-5,7-8,12,14,16,18-19H,6,9-11H2,1-3H3,(H,24,29)
InChIKeyJTYKOANYJHJPAQ-UHFFFAOYSA-N
MW495.37 g/mol
LogP2.94
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 90201804) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID90201804
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)NC(C(=O)N1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C22H27BrN2O6/c1-12(2)18(24-22(29)30-3)20(27)25-16-9-6-14(10-16)19(25)21(28)31-11-17(26)13-4-7-15(23)8-5-13/h4-5,7-8,12,14,16,18-19H,6,9-11H2,1-3H3,(H,24,29)
InChIKeyJTYKOANYJHJPAQ-UHFFFAOYSA-N
XLogP2.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 90201804) is [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)NC(C(=O)N1C2CCC(C2)C1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is JTYKOANYJHJPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O6/c1-12(2)18(24-22(29)30-3)20(27)25-16-9-6-14(10-16)19(25)21(28)31-11-17(26)13-4-7-15(23)8-5-13/h4-5,7-8,12,14,16,18-19H,6,9-11H2,1-3H3,(H,24,29).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 495.37 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 90201804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).