1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea

C14H18BrN3O3 — CID 90399911

IUPAC1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1C[C@H](NC(=O)Nc2ccc(Br)cc2)C(=O)N1CCO
InChIInChI=1S/C14H18BrN3O3/c1-9-8-12(13(20)18(9)6-7-19)17-14(21)16-11-4-2-10(15)3-5-11/h2-5,9,12,19H,6-8H2,1H3,(H2,16,17,21)/t9?,12-/m0/s1
InChIKeyPGMVGSWWEQNDQQ-ACGXKRRESA-N
MW356.22 g/mol
LogP1.55
Rot. Bonds4

About 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea

1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea (PubChem CID 90399911) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea
PubChem CID90399911
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea
SMILESCC1C[C@H](NC(=O)Nc2ccc(Br)cc2)C(=O)N1CCO
InChIInChI=1S/C14H18BrN3O3/c1-9-8-12(13(20)18(9)6-7-19)17-14(21)16-11-4-2-10(15)3-5-11/h2-5,9,12,19H,6-8H2,1H3,(H2,16,17,21)/t9?,12-/m0/s1
InChIKeyPGMVGSWWEQNDQQ-ACGXKRRESA-N
XLogP1.55
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea (CID 90399911) is 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea is CC1C[C@H](NC(=O)Nc2ccc(Br)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
The InChIKey is PGMVGSWWEQNDQQ-ACGXKRRESA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-9-8-12(13(20)18(9)6-7-19)17-14(21)16-11-4-2-10(15)3-5-11/h2-5,9,12,19H,6-8H2,1H3,(H2,16,17,21)/t9?,12-/m0/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea?
1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea has a molecular weight of 356.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(3S)-1-(2-hydroxyethyl)-5-methyl-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 90399911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).