[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate

C16H18BrN3O4 — CID 174187186

IUPAC[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate
SMILESNC(=O)OC(CCN1Cc2cc(Br)ccc2C1=O)C1CCC(=O)N1
InChIInChI=1S/C16H18BrN3O4/c17-10-1-2-11-9(7-10)8-20(15(11)22)6-5-13(24-16(18)23)12-3-4-14(21)19-12/h1-2,7,12-13H,3-6,8H2,(H2,18,23)(H,19,21)
InChIKeyOJOQWMQYMUAKKU-UHFFFAOYSA-N
MW396.24 g/mol
LogP1.54
Rot. Bonds5

About [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate

[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate (PubChem CID 174187186) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate.

Molecular Properties

Compound Name[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate
PubChem CID174187186
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate
SMILESNC(=O)OC(CCN1Cc2cc(Br)ccc2C1=O)C1CCC(=O)N1
InChIInChI=1S/C16H18BrN3O4/c17-10-1-2-11-9(7-10)8-20(15(11)22)6-5-13(24-16(18)23)12-3-4-14(21)19-12/h1-2,7,12-13H,3-6,8H2,(H2,18,23)(H,19,21)
InChIKeyOJOQWMQYMUAKKU-UHFFFAOYSA-N
XLogP1.54
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate?
The IUPAC name of [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate (CID 174187186) is [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate.
What is the SMILES notation for [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate?
The canonical SMILES for [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate is NC(=O)OC(CCN1Cc2cc(Br)ccc2C1=O)C1CCC(=O)N1.
What is the InChIKey of [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate?
The InChIKey is OJOQWMQYMUAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c17-10-1-2-11-9(7-10)8-20(15(11)22)6-5-13(24-16(18)23)12-3-4-14(21)19-12/h1-2,7,12-13H,3-6,8H2,(H2,18,23)(H,19,21).
What are the key properties of [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate?
[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate has a molecular weight of 396.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate is sourced from PubChem (CID 174187186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).