[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid

C18H15BrN2O4 — CID 68651874

IUPAC[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15BrN2O4/c19-12-7-5-11(6-8-12)9-13(20-18(24)25)10-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8,13,20H,9-10H2,(H,24,25)/t13-/m0/s1
InChIKeyKUDFRIKQPLMSJN-ZDUSSCGKSA-N
MW403.23 g/mol
LogP2.92
Rot. Bonds5

About [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid

[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid (PubChem CID 68651874) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
PubChem CID68651874
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15BrN2O4/c19-12-7-5-11(6-8-12)9-13(20-18(24)25)10-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8,13,20H,9-10H2,(H,24,25)/t13-/m0/s1
InChIKeyKUDFRIKQPLMSJN-ZDUSSCGKSA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 174189114
[1-(4-carbamoyl-3-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid
CID 174189079
[(2R)-1-(1,3-dioxoisoindol-2-yl)pentan-2-yl]carbamic acid
CID 150921209
tert-butyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propan-2-yl]carbamate
CID 69164075
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 160861427
2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione
CID 51341364
2-[(2S)-2-hydroxy-3-(4-methylphenyl)propyl]isoindole-1,3-dione
CID 167611786
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-2-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 142384366
1-[(2R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylpropan-2-yl]-3-(isoquinoline-1-carbonylamino)thiourea
CID 173150134
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875097

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid (CID 68651874) is [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1ccc(Br)cc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid?
The InChIKey is KUDFRIKQPLMSJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-12-7-5-11(6-8-12)9-13(20-18(24)25)10-21-16(22)14-3-1-2-4-15(14)17(21)23/h1-8,13,20H,9-10H2,(H,24,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid?
[(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid has a molecular weight of 403.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 68651874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).