(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione

C14H17BrN2O3 — CID 7298446

IUPAC(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](NCCCCO)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O3/c15-10-3-5-11(6-4-10)17-13(19)9-12(14(17)20)16-7-1-2-8-18/h3-6,12,16,18H,1-2,7-9H2/t12-/m0/s1
InChIKeyJGYDDAGSNQVQGL-LBPRGKRZSA-N
MW341.21 g/mol
LogP1.44
Rot. Bonds6

About (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione

(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione (PubChem CID 7298446) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione
PubChem CID7298446
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](NCCCCO)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O3/c15-10-3-5-11(6-4-10)17-13(19)9-12(14(17)20)16-7-1-2-8-18/h3-6,12,16,18H,1-2,7-9H2/t12-/m0/s1
InChIKeyJGYDDAGSNQVQGL-LBPRGKRZSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-bromophenyl)-3-(dodecylamino)pyrrolidine-2,5-dione
CID 98066333
3-(3-hydroxypropylamino)-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 3720152
(3R)-1-(4-bromophenyl)-3-(prop-2-ynylamino)pyrrolidine-2,5-dione
CID 97290155
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710148
(3R)-3-(dodecylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98158192
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
1-(4-bromophenyl)-3-(tert-butylamino)pyrrolidine-2,5-dione
CID 2856358
3-(6-hydroxyhexylamino)-1-methylpyrrolidine-2,5-dione
CID 107703458
(3S)-1-(4-bromophenyl)-3-(cyclopentylamino)pyrrolidine-2,5-dione
CID 706670
(3S)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471057
(3R)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471055
3-[3-[[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]amino]propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 4302030

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione (CID 7298446) is (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione is O=C1C[C@H](NCCCCO)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione?
The InChIKey is JGYDDAGSNQVQGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-10-3-5-11(6-4-10)17-13(19)9-12(14(17)20)16-7-1-2-8-18/h3-6,12,16,18H,1-2,7-9H2/t12-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione?
(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione has a molecular weight of 341.21 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 7298446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).