[2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C23H30BrNO6 — CID 159288026

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(O)C[C@H](C(=O)N1C2CCC(C2)[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C23H30BrNO6/c1-13(2)18(11-20(27)30-3)22(28)25-17-9-6-15(10-17)21(25)23(29)31-12-19(26)14-4-7-16(24)8-5-14/h4-5,7-8,13,15,17-18,20-21,27H,6,9-12H2,1-3H3/t15?,17?,18-,20?,21-/m0/s1
InChIKeyMLUKSEDVJCUBOM-DVMARXPESA-N
MW496.40 g/mol
LogP3.18
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 159288026) has the molecular formula C23H30BrNO6 and a molecular weight of 496.40 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID159288026
Molecular FormulaC23H30BrNO6
Molecular Weight496.40 g/mol
Exact Mass495.13
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(O)C[C@H](C(=O)N1C2CCC(C2)[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C23H30BrNO6/c1-13(2)18(11-20(27)30-3)22(28)25-17-9-6-15(10-17)21(25)23(29)31-12-19(26)14-4-7-16(24)8-5-14/h4-5,7-8,13,15,17-18,20-21,27H,6,9-12H2,1-3H3/t15?,17?,18-,20?,21-/m0/s1
InChIKeyMLUKSEDVJCUBOM-DVMARXPESA-N
XLogP3.18
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90137447
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 1217670
2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67991501
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123719825
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173911
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120530

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 159288026) is [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(O)C[C@H](C(=O)N1C2CCC(C2)[C@H]1C(=O)OCC(=O)c1ccc(Br)cc1)C(C)C.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is MLUKSEDVJCUBOM-DVMARXPESA-N. The full InChI is InChI=1S/C23H30BrNO6/c1-13(2)18(11-20(27)30-3)22(28)25-17-9-6-15(10-17)21(25)23(29)31-12-19(26)14-4-7-16(24)8-5-14/h4-5,7-8,13,15,17-18,20-21,27H,6,9-12H2,1-3H3/t15?,17?,18-,20?,21-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 496.40 g/mol, XLogP of 3.18, 9 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] (3S)-2-[(2S)-4-hydroxy-4-methoxy-2-propan-2-ylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 159288026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).