tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate

C23H24BrNO4 — CID 160861427

IUPACtert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24BrNO4/c1-23(2,3)29-20(26)13-16(12-15-8-10-17(24)11-9-15)14-25-21(27)18-6-4-5-7-19(18)22(25)28/h4-11,16H,12-14H2,1-3H3/t16-/m1/s1
InChIKeySKNRHMPFMJWXRB-MRXNPFEDSA-N
MW458.35 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate

tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 160861427) has the molecular formula C23H24BrNO4 and a molecular weight of 458.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID160861427
Molecular FormulaC23H24BrNO4
Molecular Weight458.35 g/mol
Exact Mass457.09
IUPAC Nametert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24BrNO4/c1-23(2,3)29-20(26)13-16(12-15-8-10-17(24)11-9-15)14-25-21(27)18-6-4-5-7-19(18)22(25)28/h4-11,16H,12-14H2,1-3H3/t16-/m1/s1
InChIKeySKNRHMPFMJWXRB-MRXNPFEDSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate (CID 160861427) is tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is SKNRHMPFMJWXRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24BrNO4/c1-23(2,3)29-20(26)13-16(12-15-8-10-17(24)11-9-15)14-25-21(27)18-6-4-5-7-19(18)22(25)28/h4-11,16H,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate?
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 458.35 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 160861427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).